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

C21H39N9O5 — CID 10117658

IUPAC(2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCNC(N)=O)NC(C)=O
InChIInChI=1S/C21H39N9O5/c1-3-25-18(33)16-9-6-12-30(16)19(34)15(8-5-10-26-20(22)23)29-17(32)14(28-13(2)31)7-4-11-27-21(24)35/h14-16H,3-12H2,1-2H3,(H,25,33)(H,28,31)(H,29,32)(H4,22,23,26)(H3,24,27,35)/t14-,15+,16+/m1/s1
InChIKeyQVWCRHMRYLPYAN-PMPSAXMXSA-N
MW497.60 g/mol
LogP-2.39
Rot. Bonds14

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

(2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 10117658) has the molecular formula C21H39N9O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID10117658
Molecular FormulaC21H39N9O5
Molecular Weight497.60 g/mol
Exact Mass497.31
IUPAC Name(2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCNC(N)=O)NC(C)=O
InChIInChI=1S/C21H39N9O5/c1-3-25-18(33)16-9-6-12-30(16)19(34)15(8-5-10-26-20(22)23)29-17(32)14(28-13(2)31)7-4-11-27-21(24)35/h14-16H,3-12H2,1-2H3,(H,25,33)(H,28,31)(H,29,32)(H4,22,23,26)(H3,24,27,35)/t14-,15+,16+/m1/s1
InChIKeyQVWCRHMRYLPYAN-PMPSAXMXSA-N
XLogP-2.39
TPSA227.13 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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'}

Analyze (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

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Ac-ARA-NH2
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CID 57358476
N-acetyl-l-norvalyl-l-arginyl-l-valinamide
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Dusquetide
CID 122177130
[1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
CID 15295705
H-Gly-D-Arg-D-Lys-D-Lys-D-Arg-D-Arg-D-Gln-D-Arg-D-Arg-D-Arg-D-Pro-NH2
CID 44452203
Ac-ARA-CONHMe
CID 46889986
Ac-Arg-Pro-Arg-Leu-Ala-Ala-Lys-Gly-Ala-Leu-NH2
CID 90656606
Ac-Arg-Pro-Arg-Leu-Ala-Ala-Ala-Gly-Pro-Leu-NH2
CID 90656609
Ac-Arg-Ala-Arg-Leu-Ala-Ala-Lys-Gly-Pro-Leu-NH2
CID 90656630
Ac-Leu-Leu-Leu-Leu-Arg-Val-Lys-Arg-Pro-NH2
CID 145983531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide (CID 10117658) is (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCNC(N)=O)NC(C)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is QVWCRHMRYLPYAN-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H39N9O5/c1-3-25-18(33)16-9-6-12-30(16)19(34)15(8-5-10-26-20(22)23)29-17(32)14(28-13(2)31)7-4-11-27-21(24)35/h14-16H,3-12H2,1-2H3,(H,25,33)(H,28,31)(H,29,32)(H4,22,23,26)(H3,24,27,35)/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 497.60 g/mol, XLogP of -2.39, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2R)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10117658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).