tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate

C30H53N3O8S — CID 157250967

IUPACtert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate
SMILESCN[C@@H](CSCC[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)=O)C(C)=O
InChIInChI=1S/C30H53N3O8S/c1-19(34)22(11-13-26(37)40-29(3,4)5)33-28(39)21(15-16-42-18-24(32-10)20(2)35)17-25(36)23(31-9)12-14-27(38)41-30(6,7)8/h21-24,31-32H,11-18H2,1-10H3,(H,33,39)/t21-,22+,23+,24+/m1/s1
InChIKeyJKYBXQCUXKGEDE-SBFWRKJZSA-N
MW615.83 g/mol
LogP2.77
Rot. Bonds20

About tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate

tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate (PubChem CID 157250967) has the molecular formula C30H53N3O8S and a molecular weight of 615.83 g/mol. Its IUPAC name is tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate.

Molecular Properties

Compound Nametert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate
PubChem CID157250967
Molecular FormulaC30H53N3O8S
Molecular Weight615.83 g/mol
Exact Mass615.36
IUPAC Nametert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate
SMILESCN[C@@H](CSCC[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)=O)C(C)=O
InChIInChI=1S/C30H53N3O8S/c1-19(34)22(11-13-26(37)40-29(3,4)5)33-28(39)21(15-16-42-18-24(32-10)20(2)35)17-25(36)23(31-9)12-14-27(38)41-30(6,7)8/h21-24,31-32H,11-18H2,1-10H3,(H,33,39)/t21-,22+,23+,24+/m1/s1
InChIKeyJKYBXQCUXKGEDE-SBFWRKJZSA-N
XLogP2.77
TPSA156.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate?
The IUPAC name of tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate (CID 157250967) is tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate.
What is the SMILES notation for tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate?
The canonical SMILES for tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate is CN[C@@H](CSCC[C@H](CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(C)=O)C(C)=O.
What is the InChIKey of tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate?
The InChIKey is JKYBXQCUXKGEDE-SBFWRKJZSA-N. The full InChI is InChI=1S/C30H53N3O8S/c1-19(34)22(11-13-26(37)40-29(3,4)5)33-28(39)21(15-16-42-18-24(32-10)20(2)35)17-25(36)23(31-9)12-14-27(38)41-30(6,7)8/h21-24,31-32H,11-18H2,1-10H3,(H,33,39)/t21-,22+,23+,24+/m1/s1.
What are the key properties of tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate?
tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate has a molecular weight of 615.83 g/mol, XLogP of 2.77, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7S)-4-(methylamino)-9-[(2R)-2-(methylamino)-3-oxobutyl]sulfanyl-7-[[(3S)-6-[(2-methylpropan-2-yl)oxy]-2,6-dioxohexan-3-yl]carbamoyl]-5-oxononanoate is sourced from PubChem (CID 157250967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).