(4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one

C27H55N3O3 — CID 130344270

IUPAC(4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one
SMILESCCC(C)NC(C(=O)[C@](C)(CC(C)C)NC(C(=O)[C@@](C)(N)CCC(C)C)C(C)O)C(C)CC
InChIInChI=1S/C27H55N3O3/c1-12-19(7)22(29-20(8)13-2)25(33)27(11,16-18(5)6)30-23(21(9)31)24(32)26(10,28)15-14-17(3)4/h17-23,29-31H,12-16,28H2,1-11H3/t19?,20?,21?,22?,23?,26-,27-/m0/s1
InChIKeyHIIHBRWTOYTYPI-FVSIYOITSA-N
MW469.76 g/mol
LogP4.22
Rot. Bonds17

About (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one

(4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one (PubChem CID 130344270) has the molecular formula C27H55N3O3 and a molecular weight of 469.76 g/mol. Its IUPAC name is (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one.

Molecular Properties

Compound Name(4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one
PubChem CID130344270
Molecular FormulaC27H55N3O3
Molecular Weight469.76 g/mol
Exact Mass469.42
IUPAC Name(4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one
SMILESCCC(C)NC(C(=O)[C@](C)(CC(C)C)NC(C(=O)[C@@](C)(N)CCC(C)C)C(C)O)C(C)CC
InChIInChI=1S/C27H55N3O3/c1-12-19(7)22(29-20(8)13-2)25(33)27(11,16-18(5)6)30-23(21(9)31)24(32)26(10,28)15-14-17(3)4/h17-23,29-31H,12-16,28H2,1-11H3/t19?,20?,21?,22?,23?,26-,27-/m0/s1
InChIKeyHIIHBRWTOYTYPI-FVSIYOITSA-N
XLogP4.22
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.76
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-(butan-2-ylamino)-4-[[2-hydroxy-5,8-dimethyl-5-(methylamino)-4-oxononan-3-yl]amino]-2,4,7-trimethylnonan-5-one
CID 170099641
2,5-dimethyl-2-(3-methylpentan-2-ylamino)hexanoic acid
CID 114998058
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
methyl 2-[(2-amino-2-methylpentanoyl)amino]-3-methylpentanoate
CID 54928348
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
2-ethoxy-2,5-dimethylhexanoic acid
CID 78969490
2-[(2-amino-2-methylbutanoyl)amino]-3-hydroxybutanoic acid
CID 79805776
2-amino-5-ethyl-2,8-dimethylnonanoic acid
CID 152728228
methyl 2-(1-methoxypropan-2-ylamino)-3-methylpentanoate
CID 62535658

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one?
The IUPAC name of (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one (CID 130344270) is (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one.
What is the SMILES notation for (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one?
The canonical SMILES for (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one is CCC(C)NC(C(=O)[C@](C)(CC(C)C)NC(C(=O)[C@@](C)(N)CCC(C)C)C(C)O)C(C)CC.
What is the InChIKey of (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one?
The InChIKey is HIIHBRWTOYTYPI-FVSIYOITSA-N. The full InChI is InChI=1S/C27H55N3O3/c1-12-19(7)22(29-20(8)13-2)25(33)27(11,16-18(5)6)30-23(21(9)31)24(32)26(10,28)15-14-17(3)4/h17-23,29-31H,12-16,28H2,1-11H3/t19?,20?,21?,22?,23?,26-,27-/m0/s1.
What are the key properties of (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one?
(4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one has a molecular weight of 469.76 g/mol, XLogP of 4.22, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(5S)-5-amino-2-hydroxy-5,8-dimethyl-4-oxononan-3-yl]amino]-6-(butan-2-ylamino)-2,4,7-trimethylnonan-5-one is sourced from PubChem (CID 130344270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).