ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate

C25H48N4O6 — CID 134825618

IUPACethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](C)(N)CC)C(C)C)C(C)C
InChIInChI=1S/C25H48N4O6/c1-10-25(9,26)24(34)29-21(16(7)8)23(33)28-20(15(5)6)22(32)27-17(12-14(3)4)18(30)13-19(31)35-11-2/h14-18,20-21,30H,10-13,26H2,1-9H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18-,20-,21-,25-/m0/s1
InChIKeyFDPWXYGHICYECZ-KDZRTDLMSA-N
MW500.68 g/mol
LogP1.24
Rot. Bonds15

About ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate

ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate (PubChem CID 134825618) has the molecular formula C25H48N4O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate
PubChem CID134825618
Molecular FormulaC25H48N4O6
Molecular Weight500.68 g/mol
Exact Mass500.36
IUPAC Nameethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](C)(N)CC)C(C)C)C(C)C
InChIInChI=1S/C25H48N4O6/c1-10-25(9,26)24(34)29-21(16(7)8)23(33)28-20(15(5)6)22(32)27-17(12-14(3)4)18(30)13-19(31)35-11-2/h14-18,20-21,30H,10-13,26H2,1-9H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18-,20-,21-,25-/m0/s1
InChIKeyFDPWXYGHICYECZ-KDZRTDLMSA-N
XLogP1.24
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate?
The IUPAC name of ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate (CID 134825618) is ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate?
The canonical SMILES for ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate is CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@](C)(N)CC)C(C)C)C(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate?
The InChIKey is FDPWXYGHICYECZ-KDZRTDLMSA-N. The full InChI is InChI=1S/C25H48N4O6/c1-10-25(9,26)24(34)29-21(16(7)8)23(33)28-20(15(5)6)22(32)27-17(12-14(3)4)18(30)13-19(31)35-11-2/h14-18,20-21,30H,10-13,26H2,1-9H3,(H,27,32)(H,28,33)(H,29,34)/t17-,18-,20-,21-,25-/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate?
ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate has a molecular weight of 500.68 g/mol, XLogP of 1.24, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 134825618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).