[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid

C54H63ClN10O19 — CID 176899522

About [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid

[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid (PubChem CID 176899522) has the molecular formula C54H63ClN10O19 and a molecular weight of 1191.60 g/mol. Its IUPAC name is [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid
• PubChem CID: 176899522
• Molecular Formula: C54H63ClN10O19
• Molecular Weight: 1191.60 g/mol
• Exact Mass: 1190.40
• IUPAC Name: [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)cc3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)O)CC3
• InChI: InChI=1S/C54H63ClN10O19/c1-2-54(81)30-15-35-45-28(20-65(35)51(77)29(30)22-83-52(54)78)44-31(9-8-26-13-27(55)14-33(63-45)43(26)44)61-42(71)23-82-24-60-40(69)18-59-50(76)34(12-25-6-4-3-5-7-25)62-41(70)19-57-39(68)17-58-49(75)32(64-53(79)80)10-11-38(67)56-16-36-46(72)48(74)47(73)37(21-66)84-36/h3-7,13-15,31-32,34,36-37,46-48,64,66,72-74,81H,2,8-12,16-24H2,1H3,(H,56,67)(H,57,68)(H,58,75)(H,59,76)(H,60,69)(H,61,71)(H,62,70)(H,79,80)/t31-,32-,34-,36-,37+,46-,47+,48+,54-/m0/s1
• InChIKey: RECQGNSIIQBJNZ-HOUHZEEKSA-N
• XLogP: -3.62
• TPSA: 433.83 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.60
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid (CID 176899522) is [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(Cl)cc3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)O)CC3.

What is the InChIKey of [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid?

The InChIKey is RECQGNSIIQBJNZ-HOUHZEEKSA-N. The full InChI is InChI=1S/C54H63ClN10O19/c1-2-54(81)30-15-35-45-28(20-65(35)51(77)29(30)22-83-52(54)78)44-31(9-8-26-13-27(55)14-33(63-45)43(26)44)61-42(71)23-82-24-60-40(69)18-59-50(76)34(12-25-6-4-3-5-7-25)62-41(70)19-57-39(68)17-58-49(75)32(64-53(79)80)10-11-38(67)56-16-36-46(72)48(74)47(73)37(21-66)84-36/h3-7,13-15,31-32,34,36-37,46-48,64,66,72-74,81H,2,8-12,16-24H2,1H3,(H,56,67)(H,57,68)(H,58,75)(H,59,76)(H,60,69)(H,61,71)(H,62,70)(H,79,80)/t31-,32-,34-,36-,37+,46-,47+,48+,54-/m0/s1.

What are the key properties of [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid?

[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid has a molecular weight of 1191.60 g/mol, XLogP of -3.62, 24 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-18-chloro-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]pentan-2-yl]carbamic acid is sourced from PubChem (CID 176899522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).