(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one

C58H100N4O4S4 — CID 88692265

IUPAC(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one
SMILESCC(C)C[C@H](N)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)CC(C)C.N[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C32H48N2O2S2.C26H52N2O2S2/c33-29(25-27-15-9-7-10-16-27)31(35)19-23-37-21-13-5-3-1-2-4-6-14-22-38-24-20-32(36)30(34)26-28-17-11-8-12-18-28;1-21(2)19-23(27)25(29)13-17-31-15-11-9-7-5-6-8-10-12-16-32-18-14-26(30)24(28)20-22(3)4/h7-12,15-18,29-30H,1-6,13-14,19-26,33-34H2;21-24H,5-20,27-28H2,1-4H3/t29-,30-;23-,24-/m00/s1
InChIKeyOSEJIVUJOASKTM-MVFAGKTGSA-N
MW1045.73 g/mol
LogP12.87
Rot. Bonds46

About (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one

(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one (PubChem CID 88692265) has the molecular formula C58H100N4O4S4 and a molecular weight of 1045.73 g/mol. Its IUPAC name is (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one
PubChem CID88692265
Molecular FormulaC58H100N4O4S4
Molecular Weight1045.73 g/mol
Exact Mass1044.66
IUPAC Name(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one
SMILESCC(C)C[C@H](N)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)CC(C)C.N[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C32H48N2O2S2.C26H52N2O2S2/c33-29(25-27-15-9-7-10-16-27)31(35)19-23-37-21-13-5-3-1-2-4-6-14-22-38-24-20-32(36)30(34)26-28-17-11-8-12-18-28;1-21(2)19-23(27)25(29)13-17-31-15-11-9-7-5-6-8-10-12-16-32-18-14-26(30)24(28)20-22(3)4/h7-12,15-18,29-30H,1-6,13-14,19-26,33-34H2;21-24H,5-20,27-28H2,1-4H3/t29-,30-;23-,24-/m00/s1
InChIKeyOSEJIVUJOASKTM-MVFAGKTGSA-N
XLogP12.87
TPSA172.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.73
LogP ≤ 512.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one with MolForge

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Launch Full Analysis

Related Compounds

S-[(2S)-2-amino-3-phenylpropyl] 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanethioate
CID 15003884
(2S)-2-[[(2S)-2-benzyl-3-[(2S)-2-benzyl-3-[[(1S)-2-methyl-1-(methylcarbamoyl)propyl]amino]-3-oxo-propyl]sulfanyl-propanoyl]amino]-N,3-dimethyl-butanamide
CID 46233170
Listeria monocytogenes AIP
CID 137350455
N-(2-((Acetylthio)methyl)-3-phenylpropanoyl)glycine S-(2-amino-3-phenylpropyl)thio ester
CID 24838469
S-benzyl 2-amino-3-phenylpropanethioate
CID 44135341
Me-Leu-Phe-Ala-Cys(Me)-Cys(Me)-EtPh
CID 57994073
(2S)-2-amino-N-[3-[(3S)-3-amino-2-oxo-4-phenylbutyl]sulfonylpropylsulfonyl]-3-phenylpropanamide
CID 68185006
(2S)-2-amino-6-methylsulfanyl-1-phenylhexane-3,4-dione
CID 68192944
tert-butyl N-[5-[10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate
CID 70401421
tert-butyl N-[(2S)-5-[10-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-3-oxo-1-phenylpentan-2-yl]carbamate
CID 70401422
2-Amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one;dihydrochloride
CID 70401629
2-Amino-5-[10-(4-amino-3-oxo-5-phenylpentyl)sulfanyldecylsulfanyl]-1-phenylpentan-3-one
CID 70401630

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
The IUPAC name of (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one (CID 88692265) is (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one.
What is the SMILES notation for (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
The canonical SMILES for (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one is CC(C)C[C@H](N)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)CC(C)C.N[C@@H](Cc1ccccc1)C(=O)CCSCCCCCCCCCCSCCC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
The InChIKey is OSEJIVUJOASKTM-MVFAGKTGSA-N. The full InChI is InChI=1S/C32H48N2O2S2.C26H52N2O2S2/c33-29(25-27-15-9-7-10-16-27)31(35)19-23-37-21-13-5-3-1-2-4-6-14-22-38-24-20-32(36)30(34)26-28-17-11-8-12-18-28;1-21(2)19-23(27)25(29)13-17-31-15-11-9-7-5-6-8-10-12-16-32-18-14-26(30)24(28)20-22(3)4/h7-12,15-18,29-30H,1-6,13-14,19-26,33-34H2;21-24H,5-20,27-28H2,1-4H3/t29-,30-;23-,24-/m00/s1.
What are the key properties of (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one?
(4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one has a molecular weight of 1045.73 g/mol, XLogP of 12.87, 46 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[10-[(4S)-4-amino-6-methyl-3-oxoheptyl]sulfanyldecylsulfanyl]-6-methylheptan-3-one;(2S)-2-amino-5-[10-[(4S)-4-amino-3-oxo-5-phenylpentyl]sulfanyldecylsulfanyl]-1-phenylpentan-3-one is sourced from PubChem (CID 88692265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).