(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide

C24H39N9O8 — CID 10231947

About (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 10231947) has the molecular formula C24H39N9O8 and a molecular weight of 581.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 10231947
• Molecular Formula: C24H39N9O8
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.29
• IUPAC Name: (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C24H39N9O8/c25-11-19(36)32-9-1-3-15(32)24(41)31-14(6-8-18(27)35)22(39)29-12-20(37)33-10-2-4-16(33)23(40)30-13(21(28)38)5-7-17(26)34/h13-16H,1-12,25H2,(H2,26,34)(H2,27,35)(H2,28,38)(H,29,39)(H,30,40)(H,31,41)/t13-,14-,15-,16-/m0/s1
• InChIKey: RBPNQPIWNSSNIB-VGWMRTNUSA-N
• XLogP: -4.97
• TPSA: 283.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide (CID 10231947) is (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide is NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is RBPNQPIWNSSNIB-VGWMRTNUSA-N. The full InChI is InChI=1S/C24H39N9O8/c25-11-19(36)32-9-1-3-15(32)24(41)31-14(6-8-18(27)35)22(39)29-12-20(37)33-10-2-4-16(33)23(40)30-13(21(28)38)5-7-17(26)34/h13-16H,1-12,25H2,(H2,26,34)(H2,27,35)(H2,28,38)(H,29,39)(H,30,40)(H,31,41)/t13-,14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 581.63 g/mol, XLogP of -4.97, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 10231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).