N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide

C30H55N6O3PS6 — CID 170975289

IUPACN-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NCCSSCCNC(=O)CCNC(CCSSC(C)(P)CN)C(=O)NCCC(C)(C)SSc1ccccn1
InChIInChI=1S/C30H55N6O3PS6/c1-23(2)9-10-25(37)33-17-20-41-42-21-18-34-26(38)11-15-32-24(12-19-43-46-30(5,40)22-31)28(39)36-16-13-29(3,4)45-44-27-8-6-7-14-35-27/h6-8,14,23-24,32H,9-13,15-22,31,40H2,1-5H3,(H,33,37)(H,34,38)(H,36,39)
InChIKeyCVMUYKCBPLTNLY-UHFFFAOYSA-N
MW771.18 g/mol
LogP5.83
Rot. Bonds27

About N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide

N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide (PubChem CID 170975289) has the molecular formula C30H55N6O3PS6 and a molecular weight of 771.18 g/mol. Its IUPAC name is N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide
PubChem CID170975289
Molecular FormulaC30H55N6O3PS6
Molecular Weight771.18 g/mol
Exact Mass770.24
IUPAC NameN-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NCCSSCCNC(=O)CCNC(CCSSC(C)(P)CN)C(=O)NCCC(C)(C)SSc1ccccn1
InChIInChI=1S/C30H55N6O3PS6/c1-23(2)9-10-25(37)33-17-20-41-42-21-18-34-26(38)11-15-32-24(12-19-43-46-30(5,40)22-31)28(39)36-16-13-29(3,4)45-44-27-8-6-7-14-35-27/h6-8,14,23-24,32H,9-13,15-22,31,40H2,1-5H3,(H,33,37)(H,34,38)(H,36,39)
InChIKeyCVMUYKCBPLTNLY-UHFFFAOYSA-N
XLogP5.83
TPSA138.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.18
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide?
The IUPAC name of N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide (CID 170975289) is N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide.
What is the SMILES notation for N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide?
The canonical SMILES for N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide is CC(C)CCC(=O)NCCSSCCNC(=O)CCNC(CCSSC(C)(P)CN)C(=O)NCCC(C)(C)SSc1ccccn1.
What is the InChIKey of N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide?
The InChIKey is CVMUYKCBPLTNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N6O3PS6/c1-23(2)9-10-25(37)33-17-20-41-42-21-18-34-26(38)11-15-32-24(12-19-43-46-30(5,40)22-31)28(39)36-16-13-29(3,4)45-44-27-8-6-7-14-35-27/h6-8,14,23-24,32H,9-13,15-22,31,40H2,1-5H3,(H,33,37)(H,34,38)(H,36,39).
What are the key properties of N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide?
N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide has a molecular weight of 771.18 g/mol, XLogP of 5.83, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide is sourced from PubChem (CID 170975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).