(3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid

C75H123N17O19 — CID 122519703

About (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid

(3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid (PubChem CID 122519703) has the molecular formula C75H123N17O19 and a molecular weight of 1566.91 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid
• PubChem CID: 122519703
• Molecular Formula: C75H123N17O19
• Molecular Weight: 1566.91 g/mol
• Exact Mass: 1565.92
• IUPAC Name: (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid
• SMILES: CC(=O)CN[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)C(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C75H123N17O19/c1-40(2)33-52(84-67(105)53(34-41(3)4)86-71(109)61(46(11)94)81-39-55(95)50(36-57(78)97)83-70(108)60(43(7)8)90-65(103)51(37-58(98)99)80-38-44(9)93)66(104)85-54(35-47-25-19-18-20-26-47)68(106)92-75(13)31-23-17-15-14-16-22-30-74(12,72(110)87-48(62(79)100)28-29-56(77)96)91-63(101)45(10)82-69(107)59(42(5)6)89-64(102)49(88-73(75)111)27-21-24-32-76/h14-15,18-20,25-26,40-43,45-46,48-54,59-61,80-81,94H,16-17,21-24,27-39,76H2,1-13H3,(H2,77,96)(H2,78,97)(H2,79,100)(H,82,107)(H,83,108)(H,84,105)(H,85,104)(H,86,109)(H,87,110)(H,88,111)(H,89,102)(H,90,103)(H,91,101)(H,92,106)(H,98,99)/b15-14-/t45?,46-,48+,49+,50+,51+,52+,53+,54+,59+,60+,61+,74+,75+/m1/s1
• InChIKey: TVQXLOZTKXDNGS-IIJXQWMYSA-N
• XLogP: -2.64
• TPSA: 591.12 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.91
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid (CID 122519703) is (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid is CC(=O)CN[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)C(C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)C(C)C.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid?

The InChIKey is TVQXLOZTKXDNGS-IIJXQWMYSA-N. The full InChI is InChI=1S/C75H123N17O19/c1-40(2)33-52(84-67(105)53(34-41(3)4)86-71(109)61(46(11)94)81-39-55(95)50(36-57(78)97)83-70(108)60(43(7)8)90-65(103)51(37-58(98)99)80-38-44(9)93)66(104)85-54(35-47-25-19-18-20-26-47)68(106)92-75(13)31-23-17-15-14-16-22-30-74(12,72(110)87-48(62(79)100)28-29-56(77)96)91-63(101)45(10)82-69(107)59(42(5)6)89-64(102)49(88-73(75)111)27-21-24-32-76/h14-15,18-20,25-26,40-43,45-46,48-54,59-61,80-81,94H,16-17,21-24,27-39,76H2,1-13H3,(H2,77,96)(H2,78,97)(H2,79,100)(H,82,107)(H,83,108)(H,84,105)(H,85,104)(H,86,109)(H,87,110)(H,88,111)(H,89,102)(H,90,103)(H,91,101)(H,92,106)(H,98,99)/b15-14-/t45?,46-,48+,49+,50+,51+,52+,53+,54+,59+,60+,61+,74+,75+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid?

(3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid has a molecular weight of 1566.91 g/mol, XLogP of -2.64, 42 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid is sourced from PubChem (CID 122519703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).