(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid

(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid (PubChem CID 167582849) has the molecular formula C83H97N11O20S and a molecular weight of 1600.81 g/mol. Its IUPAC name is (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid.

Molecular Properties

Compound Name	(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid
PubChem CID	167582849
Molecular Formula	C83H97N11O20S
Molecular Weight	1600.81 g/mol
Exact Mass	1599.66
IUPAC Name	(2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid
SMILES	CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@@H](CC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3cccnc32)CS(=O)(=O)O)C(C)C)cc1
InChI	InChI=1S/C83H97N11O20S/c1-10-59-64-42-57(95)26-27-69(64)87-74-65(59)45-94-70(74)43-68-67(78(94)101)48-111-79(102)83(68,11-2)114-81(104)90(7)34-33-89(6)80(103)112-46-52-22-24-55(25-23-52)86-76(99)51(5)39-71(97)73(50(3)4)88-72(98)29-35-109-37-38-110-36-31-85-77(100)54(49-115(106,107)108)41-58(96)28-32-93-56(40-53-17-16-30-84-75(53)93)44-91(8)92(9)82(105)113-47-66-62-20-14-12-18-60(62)61-19-13-15-21-63(61)66/h12-27,30,40,42-43,50-51,54,66,73,95H,10-11,28-29,31-39,41,44-49H2,1-9H3,(H,85,100)(H,86,99)(H,88,98)(H,106,107,108)/t51-,54+,73+,83+/m1/s1
InChIKey	AULWTZHJEGSPJE-RHCIYMCTSA-N
XLogP	9.04
TPSA	385.37 Å²
H-Bond Donors	5
H-Bond Acceptors	24
Rotatable Bonds	37
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.81
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

The IUPAC name of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid (CID 167582849) is (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)[C@@H](CC(=O)CCn2c(CN(C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)cc3cccnc32)CS(=O)(=O)O)C(C)C)cc1.

What is the InChIKey of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

The InChIKey is AULWTZHJEGSPJE-RHCIYMCTSA-N. The full InChI is InChI=1S/C83H97N11O20S/c1-10-59-64-42-57(95)26-27-69(64)87-74-65(59)45-94-70(74)43-68-67(78(94)101)48-111-79(102)83(68,11-2)114-81(104)90(7)34-33-89(6)80(103)112-46-52-22-24-55(25-23-52)86-76(99)51(5)39-71(97)73(50(3)4)88-72(98)29-35-109-37-38-110-36-31-85-77(100)54(49-115(106,107)108)41-58(96)28-32-93-56(40-53-17-16-30-84-75(53)93)44-91(8)92(9)82(105)113-47-66-62-20-14-12-18-60(62)61-19-13-15-21-63(61)66/h12-27,30,40,42-43,50-51,54,66,73,95H,10-11,28-29,31-39,41,44-49H2,1-9H3,(H,85,100)(H,86,99)(H,88,98)(H,106,107,108)/t51-,54+,73+,83+/m1/s1.

What are the key properties of (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid?

Where does this data come from?

All data for (2R)-2-[2-[2-[3-[[(3S,6R)-7-[4-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-6-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]-4-oxohexane-1-sulfonic acid is sourced from PubChem (CID 167582849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).