trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C45H67N13O11S2 — CID 177424109

About trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 177424109) has the molecular formula C45H67N13O11S2 and a molecular weight of 1030.24 g/mol. Its IUPAC name is trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 177424109
• Molecular Formula: C45H67N13O11S2
• Molecular Weight: 1030.24 g/mol
• Exact Mass: 1029.45
• IUPAC Name: trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(=O)NC1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C
• InChI: InChI=1S/C45H67N13O11S2/c1-25(60)52-36-43(69)57-31(21-27-14-16-28(61)17-15-27)38(64)51-22-35(62)53-33(23-59)41(67)56-32(20-26-10-5-4-6-11-26)40(66)58-34(24-70-71-45(36,2)3)42(68)55-30(12-7-8-18-46)39(65)54-29(37(47)63)13-9-19-50-44(48)49/h4-6,10-11,14-17,29-34,36,59,61H,7-9,12-13,18-24,46H2,1-3H3,(H2,47,63)(H,51,64)(H,52,60)(H,53,62)(H,54,65)(H,55,68)(H,56,67)(H,57,69)(H,58,66)(H4,48,49,50)/t29-,30-,31-,32?,33-,34?,36?/m0/s1
• InChIKey: JHSZQUIGRBEYOU-NBISRQSXSA-N
• XLogP: -3.46
• TPSA: 406.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.24
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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 trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 177424109) is trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(=O)NC1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)CSSC1(C)C.

What is the InChIKey of trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is JHSZQUIGRBEYOU-NBISRQSXSA-N. The full InChI is InChI=1S/C45H67N13O11S2/c1-25(60)52-36-43(69)57-31(21-27-14-16-28(61)17-15-27)38(64)51-22-35(62)53-33(23-59)41(67)56-32(20-26-10-5-4-6-11-26)40(66)58-34(24-70-71-45(36,2)3)42(68)55-30(12-7-8-18-46)39(65)54-29(37(47)63)13-9-19-50-44(48)49/h4-6,10-11,14-17,29-34,36,59,61H,7-9,12-13,18-24,46H2,1-3H3,(H2,47,63)(H,51,64)(H,52,60)(H,53,62)(H,54,65)(H,55,68)(H,56,67)(H,57,69)(H,58,66)(H4,48,49,50)/t29-,30-,31-,32?,33-,34?,36?/m0/s1.

What are the key properties of trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1030.24 g/mol, XLogP of -3.46, 19 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(10S,16S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 177424109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).