(2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

C53H77N15O11 — CID 22791910

About (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide

(2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide (PubChem CID 22791910) has the molecular formula C53H77N15O11 and a molecular weight of 1100.29 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
• PubChem CID: 22791910
• Molecular Formula: C53H77N15O11
• Molecular Weight: 1100.29 g/mol
• Exact Mass: 1099.59
• IUPAC Name: (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C53H77N15O11/c1-3-29(2)43(52(79)68-26-10-17-40(68)51(78)65-23-7-14-37(65)44(55)71)64-46(73)34(18-20-41(54)69)61-47(74)38-15-8-24-66(38)49(76)35(13-6-22-58-53(56)57)62-48(75)39-16-9-25-67(39)50(77)36(63-45(72)33-19-21-42(70)60-33)27-30-28-59-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,59H,3,6-10,13-27H2,1-2H3,(H2,54,69)(H2,55,71)(H,60,70)(H,61,74)(H,62,75)(H,63,72)(H,64,73)(H4,56,57,58)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
• InChIKey: FGSJEFOSWZXZTK-CSCXCSGISA-N
• XLogP: -2.26
• TPSA: 393.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.29
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide (CID 22791910) is (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O.

What is the InChIKey of (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

The InChIKey is FGSJEFOSWZXZTK-CSCXCSGISA-N. The full InChI is InChI=1S/C53H77N15O11/c1-3-29(2)43(52(79)68-26-10-17-40(68)51(78)65-23-7-14-37(65)44(55)71)64-46(73)34(18-20-41(54)69)61-47(74)38-15-8-24-66(38)49(76)35(13-6-22-58-53(56)57)62-48(75)39-16-9-25-67(39)50(77)36(63-45(72)33-19-21-42(70)60-33)27-30-28-59-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,59H,3,6-10,13-27H2,1-2H3,(H2,54,69)(H2,55,71)(H,60,70)(H,61,74)(H,62,75)(H,63,72)(H,64,73)(H4,56,57,58)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide?

(2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide has a molecular weight of 1100.29 g/mol, XLogP of -2.26, 24 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide is sourced from PubChem (CID 22791910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).