tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H60N4O7 — CID 56675059

IUPACtert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCCO)[C@H](C)CC
InChIInChI=1S/C31H60N4O7/c1-10-21(5)26(34-29(40)27(22(6)11-2)35-30(41)42-31(7,8)9)28(39)33-23(18-20(3)4)24(37)19-25(38)32-16-14-12-13-15-17-36/h20-24,26-27,36-37H,10-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t21-,22-,23+,24?,26+,27+/m1/s1
InChIKeyCXGCHEZFTWDLBA-IJOAEDOZSA-N
MW600.84 g/mol
LogP3.41
Rot. Bonds20

About tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 56675059) has the molecular formula C31H60N4O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID56675059
Molecular FormulaC31H60N4O7
Molecular Weight600.84 g/mol
Exact Mass600.45
IUPAC Nametert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCCO)[C@H](C)CC
InChIInChI=1S/C31H60N4O7/c1-10-21(5)26(34-29(40)27(22(6)11-2)35-30(41)42-31(7,8)9)28(39)33-23(18-20(3)4)24(37)19-25(38)32-16-14-12-13-15-17-36/h20-24,26-27,36-37H,10-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t21-,22-,23+,24?,26+,27+/m1/s1
InChIKeyCXGCHEZFTWDLBA-IJOAEDOZSA-N
XLogP3.41
TPSA166.09 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 56675059) is tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCCCCCCO)[C@H](C)CC.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CXGCHEZFTWDLBA-IJOAEDOZSA-N. The full InChI is InChI=1S/C31H60N4O7/c1-10-21(5)26(34-29(40)27(22(6)11-2)35-30(41)42-31(7,8)9)28(39)33-23(18-20(3)4)24(37)19-25(38)32-16-14-12-13-15-17-36/h20-24,26-27,36-37H,10-19H2,1-9H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)/t21-,22-,23+,24?,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 600.84 g/mol, XLogP of 3.41, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56675059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).