(4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C45H75N15O11S2 — CID 59984350

About (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 59984350) has the molecular formula C45H75N15O11S2 and a molecular weight of 1066.32 g/mol. Its IUPAC name is (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 59984350
• Molecular Formula: C45H75N15O11S2
• Molecular Weight: 1066.32 g/mol
• Exact Mass: 1065.52
• IUPAC Name: (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C45H75N15O11S2/c1-7-23(4)34-42(70)60-35(24(5)61)43(71)55-29(11-9-17-52-45(49)50)38(66)58-33(21-73-72-20-32(53-25(6)62)40(68)57-31(18-22(2)3)39(67)59-34)41(69)54-28(10-8-16-51-44(47)48)37(65)56-30(36(46)64)19-26-12-14-27(63)15-13-26/h12-15,22-24,28-35,61,63H,7-11,16-21H2,1-6H3,(H2,46,64)(H,53,62)(H,54,69)(H,55,71)(H,56,65)(H,57,68)(H,58,66)(H,59,67)(H,60,70)(H4,47,48,51)(H4,49,50,52)/t23-,24+,28-,29?,30-,31-,32+,33+,34-,35-/m0/s1
• InChIKey: COVSGQUJSBHEMV-GFLFFKGPSA-N
• XLogP: -3.71
• TPSA: 445.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.32
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	15
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 (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 59984350) is (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)CSSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is COVSGQUJSBHEMV-GFLFFKGPSA-N. The full InChI is InChI=1S/C45H75N15O11S2/c1-7-23(4)34-42(70)60-35(24(5)61)43(71)55-29(11-9-17-52-45(49)50)38(66)58-33(21-73-72-20-32(53-25(6)62)40(68)57-31(18-22(2)3)39(67)59-34)41(69)54-28(10-8-16-51-44(47)48)37(65)56-30(36(46)64)19-26-12-14-27(63)15-13-26/h12-15,22-24,28-35,61,63H,7-11,16-21H2,1-6H3,(H2,46,64)(H,53,62)(H,54,69)(H,55,71)(H,56,65)(H,57,68)(H,58,66)(H,59,67)(H,60,70)(H4,47,48,51)(H4,49,50,52)/t23-,24+,28-,29?,30-,31-,32+,33+,34-,35-/m0/s1.

What are the key properties of (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1066.32 g/mol, XLogP of -3.71, 21 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,10S,13S,16S,19S)-19-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-13-[(2S)-butan-2-yl]-7-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-16-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 59984350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).