(2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide

C36H51N7O5 — CID 72713511

IUPAC(2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H51N7O5/c1-26(44)40-29(24-27-12-4-2-5-13-27)18-20-34(46)43-32(17-9-11-23-38)36(48)41-30(25-28-14-6-3-7-15-28)19-21-33(45)42-31(35(39)47)16-8-10-22-37/h2-7,12-15,18-21,29-32H,8-11,16-17,22-25,37-38H2,1H3,(H2,39,47)(H,40,44)(H,41,48)(H,42,45)(H,43,46)/b20-18+,21-19+/t29-,30-,31+,32+/m1/s1
InChIKeyZZMNZQHHEHGMBD-UVXIZIQKSA-N
MW661.85 g/mol
LogP1.29
Rot. Bonds22

About (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide

(2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide (PubChem CID 72713511) has the molecular formula C36H51N7O5 and a molecular weight of 661.85 g/mol. Its IUPAC name is (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide
PubChem CID72713511
Molecular FormulaC36H51N7O5
Molecular Weight661.85 g/mol
Exact Mass661.40
IUPAC Name(2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H51N7O5/c1-26(44)40-29(24-27-12-4-2-5-13-27)18-20-34(46)43-32(17-9-11-23-38)36(48)41-30(25-28-14-6-3-7-15-28)19-21-33(45)42-31(35(39)47)16-8-10-22-37/h2-7,12-15,18-21,29-32H,8-11,16-17,22-25,37-38H2,1H3,(H2,39,47)(H,40,44)(H,41,48)(H,42,45)(H,43,46)/b20-18+,21-19+/t29-,30-,31+,32+/m1/s1
InChIKeyZZMNZQHHEHGMBD-UVXIZIQKSA-N
XLogP1.29
TPSA211.53 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 51.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide?
The IUPAC name of (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide (CID 72713511) is (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide?
The canonical SMILES for (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide is CC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide?
The InChIKey is ZZMNZQHHEHGMBD-UVXIZIQKSA-N. The full InChI is InChI=1S/C36H51N7O5/c1-26(44)40-29(24-27-12-4-2-5-13-27)18-20-34(46)43-32(17-9-11-23-38)36(48)41-30(25-28-14-6-3-7-15-28)19-21-33(45)42-31(35(39)47)16-8-10-22-37/h2-7,12-15,18-21,29-32H,8-11,16-17,22-25,37-38H2,1H3,(H2,39,47)(H,40,44)(H,41,48)(H,42,45)(H,43,46)/b20-18+,21-19+/t29-,30-,31+,32+/m1/s1.
What are the key properties of (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide?
(2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide has a molecular weight of 661.85 g/mol, XLogP of 1.29, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E,4S)-4-[[(2S)-2-[[(E,4S)-4-acetamido-5-phenylpent-2-enoyl]amino]-6-aminohexanoyl]amino]-5-phenylpent-2-enoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 72713511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).