(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C54H69N9O21 — CID 169275875

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169275875) has the molecular formula C54H69N9O21 and a molecular weight of 1180.19 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 169275875
• Molecular Formula: C54H69N9O21
• Molecular Weight: 1180.19 g/mol
• Exact Mass: 1179.46
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCOCCON)c3)c3cc(OCCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCO)n(CCCO)c5)n(C)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C54H69N9O21/c1-29-19-38-51(74)63(54(77)81-28-30-8-9-39(34(20-30)47(70)57-11-16-79-17-18-82-55)83-53-45(69)43(67)44(68)46(84-53)52(75)76)35-24-41(40(78-3)23-33(35)50(73)62(38)25-29)80-15-4-7-42(66)58-31-21-36(60(2)26-31)49(72)59-32-22-37(48(71)56-10-5-13-64)61(27-32)12-6-14-65/h8-9,20-24,26-27,38,43-46,51,53,64-65,67-69,74H,1,4-7,10-19,25,28,55H2,2-3H3,(H,56,71)(H,57,70)(H,58,66)(H,59,72)(H,75,76)/t38-,43-,44-,45+,46-,51?,53+/m0/s1
• InChIKey: QDSSQFAFSRAONH-TVTDWPSHSA-N
• XLogP: -0.47
• TPSA: 416.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.19
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169275875) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCOCCON)c3)c3cc(OCCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCO)n(CCCO)c5)n(C)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QDSSQFAFSRAONH-TVTDWPSHSA-N. The full InChI is InChI=1S/C54H69N9O21/c1-29-19-38-51(74)63(54(77)81-28-30-8-9-39(34(20-30)47(70)57-11-16-79-17-18-82-55)83-53-45(69)43(67)44(68)46(84-53)52(75)76)35-24-41(40(78-3)23-33(35)50(73)62(38)25-29)80-15-4-7-42(66)58-31-21-36(60(2)26-31)49(72)59-32-22-37(48(71)56-10-5-13-64)61(27-32)12-6-14-65/h8-9,20-24,26-27,38,43-46,51,53,64-65,67-69,74H,1,4-7,10-19,25,28,55H2,2-3H3,(H,56,71)(H,57,70)(H,58,66)(H,59,72)(H,75,76)/t38-,43-,44-,45+,46-,51?,53+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1180.19 g/mol, XLogP of -0.47, 28 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-6-hydroxy-3-[4-[[5-[[1-(3-hydroxypropyl)-5-(3-hydroxypropylcarbamoyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[2-(2-aminooxyethoxy)ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169275875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).