[(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium

C55H93N17O13S2+2 — CID 78225305

About [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium

[(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium (PubChem CID 78225305) has the molecular formula C55H93N17O13S2+2 and a molecular weight of 1264.59 g/mol. Its IUPAC name is [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium
• PubChem CID: 78225305
• Molecular Formula: C55H93N17O13S2+2
• Molecular Weight: 1264.59 g/mol
• Exact Mass: 1263.66
• IUPAC Name: [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)n2nncc2[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)N)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O
• InChI: InChI=1S/C55H91N17O13S2/c1-7-29(3)42-41-25-61-70-72(41)31(5)53(83)71-23-15-20-40(71)50(80)68-43(30(4)8-2)51(81)66-38(48(78)63-36(54(84)85)24-33-16-10-9-11-17-33)27-86-87-28-39(65-45(75)34(57)18-14-22-60-55(58)59)49(79)69-44(32(6)74)52(82)62-35(19-12-13-21-56)46(76)64-37(26-73)47(77)67-42/h9-11,16-17,25,29-32,34-40,42-44,55,60,73-74H,7-8,12-15,18-24,26-28,56-59H2,1-6H3,(H,62,82)(H,63,78)(H,64,76)(H,65,75)(H,66,81)(H,67,77)(H,68,80)(H,69,79)(H,84,85)/p+2/t29-,30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,42-,43-,44-/m0/s1
• InChIKey: YAEOMWYESOJNHM-ZEQSIQMGSA-P
• XLogP: -4.84
• TPSA: 480.93 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.59
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

The IUPAC name of [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium (CID 78225305) is [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium.

What is the SMILES notation for [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

The canonical SMILES for [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)n2nncc2[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)N)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O.

What is the InChIKey of [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

The InChIKey is YAEOMWYESOJNHM-ZEQSIQMGSA-P. The full InChI is InChI=1S/C55H91N17O13S2/c1-7-29(3)42-41-25-61-70-72(41)31(5)53(83)71-23-15-20-40(71)50(80)68-43(30(4)8-2)51(81)66-38(48(78)63-36(54(84)85)24-33-16-10-9-11-17-33)27-86-87-28-39(65-45(75)34(57)18-14-22-60-55(58)59)49(79)69-44(32(6)74)52(82)62-35(19-12-13-21-56)46(76)64-37(26-73)47(77)67-42/h9-11,16-17,25,29-32,34-40,42-44,55,60,73-74H,7-8,12-15,18-24,26-28,56-59H2,1-6H3,(H,62,82)(H,63,78)(H,64,76)(H,65,75)(H,66,81)(H,67,77)(H,68,80)(H,69,79)(H,84,85)/p+2/t29-,30-,31-,32+,34-,35-,36-,37-,38-,39-,40-,42-,43-,44-/m0/s1.

What are the key properties of [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium?

[(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium has a molecular weight of 1264.59 g/mol, XLogP of -4.84, 22 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-15-(4-azaniumylbutyl)-9,29-bis[(2S)-butan-2-yl]-26-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-18-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-3-methyl-2,11,14,17,20,28,31-heptaoxo-23,24-dithia-1,4,5,6,10,13,16,19,27,30-decazatricyclo[30.3.0.04,8]pentatriaconta-5,7-dien-21-yl]amino]-5-(diaminomethylamino)-1-oxopentan-2-yl]azanium is sourced from PubChem (CID 78225305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).