(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

C41H65N9O13 — CID 170291857

IUPAC(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(O)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C41H65N9O13/c1-28(2)36(47-32(51)12-19-60-21-23-62-25-26-63-24-22-61-20-14-43-33(52)27-50-34(53)10-11-35(50)54)39(57)46-31(5-4-13-44-41(42)59)38(56)45-30-8-6-29(7-9-30)37(55)40(58)49-17-15-48(3)16-18-49/h6-11,28,31,34,36-37,53,55H,4-5,12-27H2,1-3H3,(H,43,52)(H,45,56)(H,46,57)(H,47,51)(H3,42,44,59)/t31-,34?,36-,37?/m0/s1
InChIKeySHICBSIQULQJBV-NENGZTGFSA-N
MW892.02 g/mol
LogP-2.20
Rot. Bonds29

About (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide

(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (PubChem CID 170291857) has the molecular formula C41H65N9O13 and a molecular weight of 892.02 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
PubChem CID170291857
Molecular FormulaC41H65N9O13
Molecular Weight892.02 g/mol
Exact Mass891.47
IUPAC Name(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(O)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C41H65N9O13/c1-28(2)36(47-32(51)12-19-60-21-23-62-25-26-63-24-22-61-20-14-43-33(52)27-50-34(53)10-11-35(50)54)39(57)46-31(5-4-13-44-41(42)59)38(56)45-30-8-6-29(7-9-30)37(55)40(58)49-17-15-48(3)16-18-49/h6-11,28,31,34,36-37,53,55H,4-5,12-27H2,1-3H3,(H,43,52)(H,45,56)(H,46,57)(H,47,51)(H3,42,44,59)/t31-,34?,36-,37?/m0/s1
InChIKeySHICBSIQULQJBV-NENGZTGFSA-N
XLogP-2.20
TPSA292.76 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.02
LogP ≤ 5-2.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?
The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide (CID 170291857) is (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?
The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(O)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?
The InChIKey is SHICBSIQULQJBV-NENGZTGFSA-N. The full InChI is InChI=1S/C41H65N9O13/c1-28(2)36(47-32(51)12-19-60-21-23-62-25-26-63-24-22-61-20-14-43-33(52)27-50-34(53)10-11-35(50)54)39(57)46-31(5-4-13-44-41(42)59)38(56)45-30-8-6-29(7-9-30)37(55)40(58)49-17-15-48(3)16-18-49/h6-11,28,31,34,36-37,53,55H,4-5,12-27H2,1-3H3,(H,43,52)(H,45,56)(H,46,57)(H,47,51)(H3,42,44,59)/t31-,34?,36-,37?/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide?
(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide has a molecular weight of 892.02 g/mol, XLogP of -2.20, 29 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide is sourced from PubChem (CID 170291857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).