(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid

C65H79N9O12S2 — CID 159851776

IUPAC(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid
SMILESO=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.[H]/N=C(\C)CCCCCC(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)O)cc1
InChIInChI=1S/C34H43N5O6S.C31H36N4O6S/c1-23(35)10-5-4-6-16-32(40)36-25-19-17-24(18-20-25)22-28(34(42)43)37-33(41)30-14-9-21-39(30)46(44,45)31-15-8-11-26-27(31)12-7-13-29(26)38(2)3;36-25(9-8-19-33-29-13-4-6-18-32-29)21-23-14-16-24(17-15-23)22-27(31(38)39)34-30(37)28-12-5-7-20-35(28)42(40,41)26-10-2-1-3-11-26/h7-8,11-13,15,17-20,28,30,35H,4-6,9-10,14,16,21-22H2,1-3H3,(H,36,40)(H,37,41)(H,42,43);1-4,6,10-11,13-18,27-28H,5,7-9,12,19-22H2,(H,32,33)(H,34,37)(H,38,39)/b35-23+;/t28-,30?;27-,28-/m00/s1
InChIKeyNQAJRAGKRXLLSA-MZQLUTGKSA-N
MW1242.53 g/mol
LogP8.24
Rot. Bonds29

About (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid

(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid (PubChem CID 159851776) has the molecular formula C65H79N9O12S2 and a molecular weight of 1242.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid
PubChem CID159851776
Molecular FormulaC65H79N9O12S2
Molecular Weight1242.53 g/mol
Exact Mass1241.53
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid
SMILESO=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.[H]/N=C(\C)CCCCCC(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)O)cc1
InChIInChI=1S/C34H43N5O6S.C31H36N4O6S/c1-23(35)10-5-4-6-16-32(40)36-25-19-17-24(18-20-25)22-28(34(42)43)37-33(41)30-14-9-21-39(30)46(44,45)31-15-8-11-26-27(31)12-7-13-29(26)38(2)3;36-25(9-8-19-33-29-13-4-6-18-32-29)21-23-14-16-24(17-15-23)22-27(31(38)39)34-30(37)28-12-5-7-20-35(28)42(40,41)26-10-2-1-3-11-26/h7-8,11-13,15,17-20,28,30,35H,4-6,9-10,14,16,21-22H2,1-3H3,(H,36,40)(H,37,41)(H,42,43);1-4,6,10-11,13-18,27-28H,5,7-9,12,19-22H2,(H,32,33)(H,34,37)(H,38,39)/b35-23+;/t28-,30?;27-,28-/m00/s1
InChIKeyNQAJRAGKRXLLSA-MZQLUTGKSA-N
XLogP8.24
TPSA305.74 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001242.53
LogP ≤ 58.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid (CID 159851776) is (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid is O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.[H]/N=C(\C)CCCCCC(=O)Nc1ccc(C[C@H](NC(=O)C2CCCN2S(=O)(=O)c2cccc3c(N(C)C)cccc23)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid?
The InChIKey is NQAJRAGKRXLLSA-MZQLUTGKSA-N. The full InChI is InChI=1S/C34H43N5O6S.C31H36N4O6S/c1-23(35)10-5-4-6-16-32(40)36-25-19-17-24(18-20-25)22-28(34(42)43)37-33(41)30-14-9-21-39(30)46(44,45)31-15-8-11-26-27(31)12-7-13-29(26)38(2)3;36-25(9-8-19-33-29-13-4-6-18-32-29)21-23-14-16-24(17-15-23)22-27(31(38)39)34-30(37)28-12-5-7-20-35(28)42(40,41)26-10-2-1-3-11-26/h7-8,11-13,15,17-20,28,30,35H,4-6,9-10,14,16,21-22H2,1-3H3,(H,36,40)(H,37,41)(H,42,43);1-4,6,10-11,13-18,27-28H,5,7-9,12,19-22H2,(H,32,33)(H,34,37)(H,38,39)/b35-23+;/t28-,30?;27-,28-/m00/s1.
What are the key properties of (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid has a molecular weight of 1242.53 g/mol, XLogP of 8.24, 29 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[[1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 159851776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).