(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide

C22H39N9O5 — CID 11752568

IUPAC(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C22H39N9O5/c1-14(32)29-17(7-3-5-9-24)21(35)27-12-19(33)30-18(10-15-11-26-13-28-15)22(36)31-16(20(25)34)6-2-4-8-23/h11,13,16-18H,2-10,12,23-24H2,1H3,(H2,25,34)(H,26,28)(H,27,35)(H,29,32)(H,30,33)(H,31,36)/t16-,17-,18-/m0/s1
InChIKeyRRJOMESUBQAYOA-BZSNNMDCSA-N
MW509.61 g/mol
LogP-2.71
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide (PubChem CID 11752568) has the molecular formula C22H39N9O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide
PubChem CID11752568
Molecular FormulaC22H39N9O5
Molecular Weight509.61 g/mol
Exact Mass509.31
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C22H39N9O5/c1-14(32)29-17(7-3-5-9-24)21(35)27-12-19(33)30-18(10-15-11-26-13-28-15)22(36)31-16(20(25)34)6-2-4-8-23/h11,13,16-18H,2-10,12,23-24H2,1H3,(H2,25,34)(H,26,28)(H,27,35)(H,29,32)(H,30,33)(H,31,36)/t16-,17-,18-/m0/s1
InChIKeyRRJOMESUBQAYOA-BZSNNMDCSA-N
XLogP-2.71
TPSA240.21 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 5-2.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide (CID 11752568) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide is CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide?
The InChIKey is RRJOMESUBQAYOA-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H39N9O5/c1-14(32)29-17(7-3-5-9-24)21(35)27-12-19(33)30-18(10-15-11-26-13-28-15)22(36)31-16(20(25)34)6-2-4-8-23/h11,13,16-18H,2-10,12,23-24H2,1H3,(H2,25,34)(H,26,28)(H,27,35)(H,29,32)(H,30,33)(H,31,36)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide?
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide has a molecular weight of 509.61 g/mol, XLogP of -2.71, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide is sourced from PubChem (CID 11752568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).