(2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide

C54H66N10O18 — CID 177278507

About (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide

(2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide (PubChem CID 177278507) has the molecular formula C54H66N10O18 and a molecular weight of 1143.17 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide
• PubChem CID: 177278507
• Molecular Formula: C54H66N10O18
• Molecular Weight: 1143.17 g/mol
• Exact Mass: 1142.46
• IUPAC Name: (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(OC)cc3c1c2[C@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC3
• InChI: InChI=1S/C54H66N10O18/c1-3-54(78)31-16-36-46-29(21-64(36)52(76)30(31)23-81-53(54)77)45-33(11-9-27-14-28(79-2)15-34(63-46)44(27)45)61-43(70)24-80-25-60-41(68)19-59-51(75)35(13-26-7-5-4-6-8-26)62-42(69)20-57-40(67)18-58-50(74)32(55)10-12-39(66)56-17-37-47(71)49(73)48(72)38(22-65)82-37/h4-8,14-16,32-33,35,37-38,47-49,65,71-73,78H,3,9-13,17-25,55H2,1-2H3,(H,56,66)(H,57,67)(H,58,74)(H,59,75)(H,60,68)(H,61,70)(H,62,69)/t32-,33+,35-,37-,38+,47-,48+,49+,54-/m0/s1
• InChIKey: JYNKOVAPMTZDNP-NMEGGLPYSA-N
• XLogP: -4.58
• TPSA: 419.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.17
LogP ≤ 5	-4.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

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)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The IUPAC name of (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide (CID 177278507) is (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The canonical SMILES for (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(OC)cc3c1c2[C@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(=O)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC3.

What is the InChIKey of (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

The InChIKey is JYNKOVAPMTZDNP-NMEGGLPYSA-N. The full InChI is InChI=1S/C54H66N10O18/c1-3-54(78)31-16-36-46-29(21-64(36)52(76)30(31)23-81-53(54)77)45-33(11-9-27-14-28(79-2)15-34(63-46)44(27)45)61-43(70)24-80-25-60-41(68)19-59-51(75)35(13-26-7-5-4-6-8-26)62-42(69)20-57-40(67)18-58-50(74)32(55)10-12-39(66)56-17-37-47(71)49(73)48(72)38(22-65)82-37/h4-8,14-16,32-33,35,37-38,47-49,65,71-73,78H,3,9-13,17-25,55H2,1-2H3,(H,56,66)(H,57,67)(H,58,74)(H,59,75)(H,60,68)(H,61,70)(H,62,69)/t32-,33+,35-,37-,38+,47-,48+,49+,54-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide?

(2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide has a molecular weight of 1143.17 g/mol, XLogP of -4.58, 24 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23R)-10-ethyl-10-hydroxy-18-methoxy-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]-N'-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pentanediamide is sourced from PubChem (CID 177278507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).