3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C32H61N5O7 — CID 90663445

IUPAC3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H61N5O7/c1-18(2)12-14-33-29(40)23(11)34-26(39)17-25(38)24(16-20(5)6)35-30(41)27(21(7)8)36-31(42)28(22(9)10)37-32(43)44-15-13-19(3)4/h18-25,27-28,38H,12-17H2,1-11H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,27-,28-/m0/s1
InChIKeyMFCSFBLGHJKUFP-OQWKOXFXSA-N
MW627.87 g/mol
LogP2.87
Rot. Bonds20

About 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90663445) has the molecular formula C32H61N5O7 and a molecular weight of 627.87 g/mol. Its IUPAC name is 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90663445
Molecular FormulaC32H61N5O7
Molecular Weight627.87 g/mol
Exact Mass627.46
IUPAC Name3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
InChIInChI=1S/C32H61N5O7/c1-18(2)12-14-33-29(40)23(11)34-26(39)17-25(38)24(16-20(5)6)35-30(41)27(21(7)8)36-31(42)28(22(9)10)37-32(43)44-15-13-19(3)4/h18-25,27-28,38H,12-17H2,1-11H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,27-,28-/m0/s1
InChIKeyMFCSFBLGHJKUFP-OQWKOXFXSA-N
XLogP2.87
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90663445) is 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C.
What is the InChIKey of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MFCSFBLGHJKUFP-OQWKOXFXSA-N. The full InChI is InChI=1S/C32H61N5O7/c1-18(2)12-14-33-29(40)23(11)34-26(39)17-25(38)24(16-20(5)6)35-30(41)27(21(7)8)36-31(42)28(22(9)10)37-32(43)44-15-13-19(3)4/h18-25,27-28,38H,12-17H2,1-11H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,27-,28-/m0/s1.
What are the key properties of 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 627.87 g/mol, XLogP of 2.87, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-[[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]amino]-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90663445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).