(2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C22H40N10O6 — CID 10302403

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C22H40N10O6/c1-12(17(23)34)29-19(36)16-8-5-11-32(16)20(37)15(7-4-9-27-21(24)25)31-18(35)14(30-13(2)33)6-3-10-28-22(26)38/h12,14-16H,3-11H2,1-2H3,(H2,23,34)(H,29,36)(H,30,33)(H,31,35)(H4,24,25,27)(H3,26,28,38)/t12-,14+,15+,16+/m1/s1
InChIKeyVUFSHQTVRCXZHP-OEAJRASXSA-N
MW540.63 g/mol
LogP-3.54
Rot. Bonds15

About (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10302403) has the molecular formula C22H40N10O6 and a molecular weight of 540.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10302403
Molecular FormulaC22H40N10O6
Molecular Weight540.63 g/mol
Exact Mass540.31
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIInChI=1S/C22H40N10O6/c1-12(17(23)34)29-19(36)16-8-5-11-32(16)20(37)15(7-4-9-27-21(24)25)31-18(35)14(30-13(2)33)6-3-10-28-22(26)38/h12,14-16H,3-11H2,1-2H3,(H2,23,34)(H,29,36)(H,30,33)(H,31,35)(H4,24,25,27)(H3,26,28,38)/t12-,14+,15+,16+/m1/s1
InChIKeyVUFSHQTVRCXZHP-OEAJRASXSA-N
XLogP-3.54
TPSA270.22 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 5-3.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Ac-Arg-Pro-Arg-Leu-Ala-Ala-Ala-Gly-Pro-Leu-NH2
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Ac-Arg-Ala-Arg-Leu-Ala-Ala-Lys-Gly-Pro-Leu-NH2
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CID 145983531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10302403) is (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VUFSHQTVRCXZHP-OEAJRASXSA-N. The full InChI is InChI=1S/C22H40N10O6/c1-12(17(23)34)29-19(36)16-8-5-11-32(16)20(37)15(7-4-9-27-21(24)25)31-18(35)14(30-13(2)33)6-3-10-28-22(26)38/h12,14-16H,3-11H2,1-2H3,(H2,23,34)(H,29,36)(H,30,33)(H,31,35)(H4,24,25,27)(H3,26,28,38)/t12-,14+,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 540.63 g/mol, XLogP of -3.54, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10302403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).