[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate

C74H105N17O22S — CID 175666970

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate (PubChem CID 175666970) has the molecular formula C74H105N17O22S and a molecular weight of 1616.82 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
• PubChem CID: 175666970
• Molecular Formula: C74H105N17O22S
• Molecular Weight: 1616.82 g/mol
• Exact Mass: 1615.73
• IUPAC Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(OCCCCCCNC(=O)OCc5ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)ccc34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C74H105N17O22S/c1-6-40(4)62-68(105)80-33-57(97)82-52-38-114(111)71-47(31-50(64(101)79-34-58(98)88-62)84-70(107)63(41(5)54(94)36-92)89-67(104)53-29-44(93)35-91(53)72(108)51(32-55(75)95)85-66(52)103)46-22-21-45(30-49(46)86-71)112-28-13-8-7-11-25-78-74(110)113-37-42-17-19-43(20-18-42)81-65(102)48(15-14-26-77-73(76)109)83-69(106)61(39(2)3)87-56(96)16-10-9-12-27-90-59(99)23-24-60(90)100/h17-24,30,39-41,44,48,50-54,61-63,86,92-94H,6-16,25-29,31-38H2,1-5H3,(H2,75,95)(H,78,110)(H,79,101)(H,80,105)(H,81,102)(H,82,97)(H,83,106)(H,84,107)(H,85,103)(H,87,96)(H,88,98)(H,89,104)(H3,76,77,109)/t40-,41-,44+,48+,50-,51-,52-,53-,54-,61+,62-,63-,114+/m0/s1
• InChIKey: DSGDZYMYBLNPSD-OFNPZXMFSA-N
• XLogP: -3.26
• TPSA: 588.01 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.82
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate (CID 175666970) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate.

What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(OCCCCCCNC(=O)OCc5ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)ccc34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.

What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

The InChIKey is DSGDZYMYBLNPSD-OFNPZXMFSA-N. The full InChI is InChI=1S/C74H105N17O22S/c1-6-40(4)62-68(105)80-33-57(97)82-52-38-114(111)71-47(31-50(64(101)79-34-58(98)88-62)84-70(107)63(41(5)54(94)36-92)89-67(104)53-29-44(93)35-91(53)72(108)51(32-55(75)95)85-66(52)103)46-22-21-45(30-49(46)86-71)112-28-13-8-7-11-25-78-74(110)113-37-42-17-19-43(20-18-42)81-65(102)48(15-14-26-77-73(76)109)83-69(106)61(39(2)3)87-56(96)16-10-9-12-27-90-59(99)23-24-60(90)100/h17-24,30,39-41,44,48,50-54,61-63,86,92-94H,6-16,25-29,31-38H2,1-5H3,(H2,75,95)(H,78,110)(H,79,101)(H,80,105)(H,81,102)(H,82,97)(H,83,106)(H,84,107)(H,85,103)(H,87,96)(H,88,98)(H,89,104)(H3,76,77,109)/t40-,41-,44+,48+,50-,51-,52-,53-,54-,61+,62-,63-,114+/m0/s1.

What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate?

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate has a molecular weight of 1616.82 g/mol, XLogP of -3.26, 33 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[[(1R,4S,8R,10S,13S,16S,27R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxy]hexyl]carbamate is sourced from PubChem (CID 175666970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).