(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

C58H94N22O12S2 — CID 11557245

About (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (PubChem CID 11557245) has the molecular formula C58H94N22O12S2 and a molecular weight of 1355.67 g/mol. Its IUPAC name is (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
• PubChem CID: 11557245
• Molecular Formula: C58H94N22O12S2
• Molecular Weight: 1355.67 g/mol
• Exact Mass: 1354.69
• IUPAC Name: (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
• InChI: InChI=1S/C58H94N22O12S2/c1-3-32(2)46-55(92)79-43(54(91)76-38(15-9-23-68-56(62)63)49(86)74-37(47(61)84)14-7-8-22-59)31-94-93-30-42(53(90)77-39(16-10-24-69-57(64)65)50(87)75-40(51(88)80-46)17-11-25-70-58(66)67)78-52(89)41(27-33-12-5-4-6-13-33)73-45(83)29-71-44(82)28-72-48(85)36(60)26-34-18-20-35(81)21-19-34/h4-6,12-13,18-21,32,36-43,46,81H,3,7-11,14-17,22-31,59-60H2,1-2H3,(H2,61,84)(H,71,82)(H,72,85)(H,73,83)(H,74,86)(H,75,87)(H,76,91)(H,77,90)(H,78,89)(H,79,92)(H,80,88)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1
• InChIKey: GPMIHSXMHBPJGP-STNLWWJWSA-N
• XLogP: -6.17
• TPSA: 599.56 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.67
LogP ≤ 5	-6.17
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide (CID 11557245) is (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

The InChIKey is GPMIHSXMHBPJGP-STNLWWJWSA-N. The full InChI is InChI=1S/C58H94N22O12S2/c1-3-32(2)46-55(92)79-43(54(91)76-38(15-9-23-68-56(62)63)49(86)74-37(47(61)84)14-7-8-22-59)31-94-93-30-42(53(90)77-39(16-10-24-69-57(64)65)50(87)75-40(51(88)80-46)17-11-25-70-58(66)67)78-52(89)41(27-33-12-5-4-6-13-33)73-45(83)29-71-44(82)28-72-48(85)36(60)26-34-18-20-35(81)21-19-34/h4-6,12-13,18-21,32,36-43,46,81H,3,7-11,14-17,22-31,59-60H2,1-2H3,(H2,61,84)(H,71,82)(H,72,85)(H,73,83)(H,74,86)(H,75,87)(H,76,91)(H,77,90)(H,78,89)(H,79,92)(H,80,88)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1.

What are the key properties of (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide?

(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide has a molecular weight of 1355.67 g/mol, XLogP of -6.17, 35 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,16R)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide is sourced from PubChem (CID 11557245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).