(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide

C38H62N10O9 — CID 90059791

IUPAC(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide
SMILESNCCCC[C@H](NNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C38H62N10O9/c39-22-8-5-13-27(43-38(57)29(15-7-10-24-41)45-46-31(50)17-4-2-12-26-48-34(53)20-21-35(48)54)36(55)42-28(14-6-9-23-40)37(56)44-30(49)16-3-1-11-25-47-32(51)18-19-33(47)52/h18-21,27-29,45H,1-17,22-26,39-41H2,(H,42,55)(H,43,57)(H,46,50)(H,44,49,56)/t27-,28-,29-/m0/s1
InChIKeyXTKRFPSVQDKMAQ-AWCRTANDSA-N
MW802.97 g/mol
LogP-1.05
Rot. Bonds31

About (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide (PubChem CID 90059791) has the molecular formula C38H62N10O9 and a molecular weight of 802.97 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide
PubChem CID90059791
Molecular FormulaC38H62N10O9
Molecular Weight802.97 g/mol
Exact Mass802.47
IUPAC Name(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide
SMILESNCCCC[C@H](NNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C38H62N10O9/c39-22-8-5-13-27(43-38(57)29(15-7-10-24-41)45-46-31(50)17-4-2-12-26-48-34(53)20-21-35(48)54)36(55)42-28(14-6-9-23-40)37(56)44-30(49)16-3-1-11-25-47-32(51)18-19-33(47)52/h18-21,27-29,45H,1-17,22-26,39-41H2,(H,42,55)(H,43,57)(H,46,50)(H,44,49,56)/t27-,28-,29-/m0/s1
InChIKeyXTKRFPSVQDKMAQ-AWCRTANDSA-N
XLogP-1.05
TPSA298.32 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 5-1.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide (CID 90059791) is (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide is NCCCC[C@H](NNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide?
The InChIKey is XTKRFPSVQDKMAQ-AWCRTANDSA-N. The full InChI is InChI=1S/C38H62N10O9/c39-22-8-5-13-27(43-38(57)29(15-7-10-24-41)45-46-31(50)17-4-2-12-26-48-34(53)20-21-35(48)54)36(55)42-28(14-6-9-23-40)37(56)44-30(49)16-3-1-11-25-47-32(51)18-19-33(47)52/h18-21,27-29,45H,1-17,22-26,39-41H2,(H,42,55)(H,43,57)(H,46,50)(H,44,49,56)/t27-,28-,29-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide has a molecular weight of 802.97 g/mol, XLogP of -1.05, 31 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-6-amino-1-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-oxohexan-2-yl]-2-[[(2S)-6-amino-2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]hexanoyl]amino]hexanamide is sourced from PubChem (CID 90059791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).