(8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C37H59N9O7 — CID 59688194

IUPAC(8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCNCCC[C@@H](CNC(=O)[C@H](CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](C[C@@H](O)CNC)C(=O)N1C)NC)NC
InChIInChI=1S/C37H59N9O7/c1-38-13-7-8-26(40-3)19-43-34(50)30(42-5)21-44-36(52)31-17-25-15-23(10-12-33(25)49)22-9-11-32(48)24(14-22)16-28(41-4)35(51)45-29(37(53)46(31)6)18-27(47)20-39-2/h9-12,14-15,26-31,38-42,47-49H,7-8,13,16-21H2,1-6H3,(H,43,50)(H,44,52)(H,45,51)/t26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyLWRTVKREXWPPHF-ZSYXOIPQSA-N
MW741.94 g/mol
LogP-1.86
Rot. Bonds17

About (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 59688194) has the molecular formula C37H59N9O7 and a molecular weight of 741.94 g/mol. Its IUPAC name is (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

Compound Name(8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
PubChem CID59688194
Molecular FormulaC37H59N9O7
Molecular Weight741.94 g/mol
Exact Mass741.45
IUPAC Name(8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
SMILESCNCCC[C@@H](CNC(=O)[C@H](CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](C[C@@H](O)CNC)C(=O)N1C)NC)NC
InChIInChI=1S/C37H59N9O7/c1-38-13-7-8-26(40-3)19-43-34(50)30(42-5)21-44-36(52)31-17-25-15-23(10-12-33(25)49)22-9-11-32(48)24(14-22)16-28(41-4)35(51)45-29(37(53)46(31)6)18-27(47)20-39-2/h9-12,14-15,26-31,38-42,47-49H,7-8,13,16-21H2,1-6H3,(H,43,50)(H,44,52)(H,45,51)/t26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyLWRTVKREXWPPHF-ZSYXOIPQSA-N
XLogP-1.86
TPSA228.45 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 5-1.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The IUPAC name of (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 59688194) is (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.
What is the SMILES notation for (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The canonical SMILES for (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CNCCC[C@@H](CNC(=O)[C@H](CNC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](NC)C(=O)N[C@@H](C[C@@H](O)CNC)C(=O)N1C)NC)NC.
What is the InChIKey of (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
The InChIKey is LWRTVKREXWPPHF-ZSYXOIPQSA-N. The full InChI is InChI=1S/C37H59N9O7/c1-38-13-7-8-26(40-3)19-43-34(50)30(42-5)21-44-36(52)31-17-25-15-23(10-12-33(25)49)22-9-11-32(48)24(14-22)16-28(41-4)35(51)45-29(37(53)46(31)6)18-27(47)20-39-2/h9-12,14-15,26-31,38-42,47-49H,7-8,13,16-21H2,1-6H3,(H,43,50)(H,44,52)(H,45,51)/t26-,27+,28-,29-,30-,31-/m0/s1.
What are the key properties of (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?
(8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 741.94 g/mol, XLogP of -1.86, 17 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-N-[(2S)-3-[[(2S)-2,5-bis(methylamino)pentyl]amino]-2-(methylamino)-3-oxopropyl]-5,17-dihydroxy-11-[(2R)-2-hydroxy-3-(methylamino)propyl]-9-methyl-14-(methylamino)-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59688194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).