(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide

C33H55FN10O7 — CID 5287934

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C33H55FN10O7/c1-5-19(4)26(31(49)42-24(27(36)45)17-20-10-12-21(34)13-11-20)44-30(48)25(16-18(2)3)43-29(47)23(9-7-15-40-33(38)51)41-28(46)22(35)8-6-14-39-32(37)50/h10-13,18-19,22-26H,5-9,14-17,35H2,1-4H3,(H2,36,45)(H,41,46)(H,42,49)(H,43,47)(H,44,48)(H3,37,39,50)(H3,38,40,51)/t19-,22-,23-,24-,25-,26-/m0/s1
InChIKeyKFJRGKOAFLTJEC-KTHKBMNISA-N
MW722.86 g/mol
LogP-0.89
Rot. Bonds23

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide (PubChem CID 5287934) has the molecular formula C33H55FN10O7 and a molecular weight of 722.86 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
PubChem CID5287934
Molecular FormulaC33H55FN10O7
Molecular Weight722.86 g/mol
Exact Mass722.42
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
InChIInChI=1S/C33H55FN10O7/c1-5-19(4)26(31(49)42-24(27(36)45)17-20-10-12-21(34)13-11-20)44-30(48)25(16-18(2)3)43-29(47)23(9-7-15-40-33(38)51)41-28(46)22(35)8-6-14-39-32(37)50/h10-13,18-19,22-26H,5-9,14-17,35H2,1-4H3,(H2,36,45)(H,41,46)(H,42,49)(H,43,47)(H,44,48)(H3,37,39,50)(H3,38,40,51)/t19-,22-,23-,24-,25-,26-/m0/s1
InChIKeyKFJRGKOAFLTJEC-KTHKBMNISA-N
XLogP-0.89
TPSA295.75 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 5-0.89
H-Bond Donors ≤ 510
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,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide (CID 5287934) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
The InChIKey is KFJRGKOAFLTJEC-KTHKBMNISA-N. The full InChI is InChI=1S/C33H55FN10O7/c1-5-19(4)26(31(49)42-24(27(36)45)17-20-10-12-21(34)13-11-20)44-30(48)25(16-18(2)3)43-29(47)23(9-7-15-40-33(38)51)41-28(46)22(35)8-6-14-39-32(37)50/h10-13,18-19,22-26H,5-9,14-17,35H2,1-4H3,(H2,36,45)(H,41,46)(H,42,49)(H,43,47)(H,44,48)(H3,37,39,50)(H3,38,40,51)/t19-,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide has a molecular weight of 722.86 g/mol, XLogP of -0.89, 23 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 5287934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).