(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide

C22H41N5O6 — CID 5479216

IUPAC(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(N)=O
InChIInChI=1S/C22H41N5O6/c1-8-12(4)19(20(23)31)27-18(30)10-17(29)16(9-11(2)3)26-22(33)14(6)25-21(32)13(5)24-15(7)28/h11-14,16-17,19,29H,8-10H2,1-7H3,(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,27,30)/t12-,13-,14-,16-,17-,19-/m0/s1
InChIKeyPRFZKHRRSXBYLO-JKDGDXCRSA-N
MW471.60 g/mol
LogP-0.69
Rot. Bonds14

About (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide

(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide (PubChem CID 5479216) has the molecular formula C22H41N5O6 and a molecular weight of 471.60 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
PubChem CID5479216
Molecular FormulaC22H41N5O6
Molecular Weight471.60 g/mol
Exact Mass471.31
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
SMILESCC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(N)=O
InChIInChI=1S/C22H41N5O6/c1-8-12(4)19(20(23)31)27-18(30)10-17(29)16(9-11(2)3)26-22(33)14(6)25-21(32)13(5)24-15(7)28/h11-14,16-17,19,29H,8-10H2,1-7H3,(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,27,30)/t12-,13-,14-,16-,17-,19-/m0/s1
InChIKeyPRFZKHRRSXBYLO-JKDGDXCRSA-N
XLogP-0.69
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
The IUPAC name of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide (CID 5479216) is (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(N)=O.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
The InChIKey is PRFZKHRRSXBYLO-JKDGDXCRSA-N. The full InChI is InChI=1S/C22H41N5O6/c1-8-12(4)19(20(23)31)27-18(30)10-17(29)16(9-11(2)3)26-22(33)14(6)25-21(32)13(5)24-15(7)28/h11-14,16-17,19,29H,8-10H2,1-7H3,(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,27,30)/t12-,13-,14-,16-,17-,19-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide?
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide has a molecular weight of 471.60 g/mol, XLogP of -0.69, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide is sourced from PubChem (CID 5479216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).