N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide

C28H47N11O5 — CID 11974635

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C28H47N11O5/c1-18(36-24(42)19-9-3-2-4-10-19)23(41)38-21(12-5-6-14-29)26(44)39-22(13-8-16-35-28(32)33)25(43)37-20(17-40)11-7-15-34-27(30)31/h2-4,9-10,17-18,20-22H,5-8,11-16,29H2,1H3,(H,36,42)(H,37,43)(H,38,41)(H,39,44)(H4,30,31,34)(H4,32,33,35)/t18-,20-,21-,22-/m0/s1
InChIKeyXSRSJSNVABGFOB-QESAQDPVSA-N
MW617.76 g/mol
LogP-2.31
Rot. Bonds21

About N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 11974635) has the molecular formula C28H47N11O5 and a molecular weight of 617.76 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
PubChem CID11974635
Molecular FormulaC28H47N11O5
Molecular Weight617.76 g/mol
Exact Mass617.38
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C28H47N11O5/c1-18(36-24(42)19-9-3-2-4-10-19)23(41)38-21(12-5-6-14-29)26(44)39-22(13-8-16-35-28(32)33)25(43)37-20(17-40)11-7-15-34-27(30)31/h2-4,9-10,17-18,20-22H,5-8,11-16,29H2,1H3,(H,36,42)(H,37,43)(H,38,41)(H,39,44)(H4,30,31,34)(H4,32,33,35)/t18-,20-,21-,22-/m0/s1
InChIKeyXSRSJSNVABGFOB-QESAQDPVSA-N
XLogP-2.31
TPSA288.29 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 5-2.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide (CID 11974635) is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
The InChIKey is XSRSJSNVABGFOB-QESAQDPVSA-N. The full InChI is InChI=1S/C28H47N11O5/c1-18(36-24(42)19-9-3-2-4-10-19)23(41)38-21(12-5-6-14-29)26(44)39-22(13-8-16-35-28(32)33)25(43)37-20(17-40)11-7-15-34-27(30)31/h2-4,9-10,17-18,20-22H,5-8,11-16,29H2,1H3,(H,36,42)(H,37,43)(H,38,41)(H,39,44)(H4,30,31,34)(H4,32,33,35)/t18-,20-,21-,22-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 617.76 g/mol, XLogP of -2.31, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 11974635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).