[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium

C96H152N29O19+ — CID 78225223

About [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium

[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium (PubChem CID 78225223) has the molecular formula C96H152N29O19+ and a molecular weight of 2016.46 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium
• PubChem CID: 78225223
• Molecular Formula: C96H152N29O19+
• Molecular Weight: 2016.46 g/mol
• Exact Mass: 2015.18
• IUPAC Name: [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([NH3+])CCCNC(N)N)CCC/C=C\C/C=C/[C@@](C)(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C96H151N29O19/c1-11-54(8)76-87(139)116-66(42-51(2)3)80(132)115-68(46-73(127)128)83(135)124-95(9,36-20-14-12-13-15-21-37-96(10,91(144)122-76)123-82(134)65(34-35-72(98)126)113-84(136)71-33-25-41-125(71)88(140)69(43-55-47-109-61-29-18-16-26-58(55)61)117-77(129)60(97)28-22-38-106-92(99)100)90(143)119-67(45-57-49-105-50-111-57)81(133)121-74(52(4)5)85(137)114-63(31-23-39-107-93(101)102)78(130)112-64(32-24-40-108-94(103)104)79(131)120-75(53(6)7)86(138)118-70(89(141)142)44-56-48-110-62-30-19-17-27-59(56)62/h12-13,16-20,26-27,29-30,36,47-54,60,63-71,74-76,92-94,106-110H,11,14-15,21-25,28,31-35,37-46,97,99-104H2,1-10H3,(H2,98,126)(H,105,111)(H,112,130)(H,113,136)(H,114,137)(H,115,132)(H,116,139)(H,117,129)(H,118,138)(H,119,143)(H,120,131)(H,121,133)(H,122,144)(H,123,134)(H,124,135)(H,127,128)(H,141,142)/p+1/b13-12-,36-20+/t54-,60-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-,95-,96-/m0/s1
• InChIKey: HQVZHERDOUSBKP-SEHCUBCBSA-O
• XLogP: -4.29
• TPSA: 796.41 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 27
• Rotatable Bonds: 52
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.46
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

The IUPAC name of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium (CID 78225223) is [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium is CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([NH3+])CCCNC(N)N)CCC/C=C\C/C=C/[C@@](C)(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@@H](CCCNC(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(C)C)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

The InChIKey is HQVZHERDOUSBKP-SEHCUBCBSA-O. The full InChI is InChI=1S/C96H151N29O19/c1-11-54(8)76-87(139)116-66(42-51(2)3)80(132)115-68(46-73(127)128)83(135)124-95(9,36-20-14-12-13-15-21-37-96(10,91(144)122-76)123-82(134)65(34-35-72(98)126)113-84(136)71-33-25-41-125(71)88(140)69(43-55-47-109-61-29-18-16-26-58(55)61)117-77(129)60(97)28-22-38-106-92(99)100)90(143)119-67(45-57-49-105-50-111-57)81(133)121-74(52(4)5)85(137)114-63(31-23-39-107-93(101)102)78(130)112-64(32-24-40-108-94(103)104)79(131)120-75(53(6)7)86(138)118-70(89(141)142)44-56-48-110-62-30-19-17-27-59(56)62/h12-13,16-20,26-27,29-30,36,47-54,60,63-71,74-76,92-94,106-110H,11,14-15,21-25,28,31-35,37-46,97,99-104H2,1-10H3,(H2,98,126)(H,105,111)(H,112,130)(H,113,136)(H,114,137)(H,115,132)(H,116,139)(H,117,129)(H,118,138)(H,119,143)(H,120,131)(H,121,133)(H,122,144)(H,123,134)(H,124,135)(H,127,128)(H,141,142)/p+1/b13-12-,36-20+/t54-,60-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-,95-,96-/m0/s1.

What are the key properties of [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium has a molecular weight of 2016.46 g/mol, XLogP of -4.29, 52 rotatable bonds, 29 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(3S,6S,9S,12S,16Z,19E,21S)-9-[(2S)-butan-2-yl]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl]-3-(carboxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicosa-16,19-dien-12-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 78225223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).