2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

C34H60N12O11 — CID 10175824

About 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 10175824) has the molecular formula C34H60N12O11 and a molecular weight of 812.93 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• PubChem CID: 10175824
• Molecular Formula: C34H60N12O11
• Molecular Weight: 812.93 g/mol
• Exact Mass: 812.45
• IUPAC Name: 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C34H60N12O11/c1-5-19(4)28(32(56)42-16-27(51)52)45-29(53)21(12-18(2)3)44-30(54)22(17-47)43-26(50)15-40-24(48)13-39-25(49)14-41-31(55)23-9-7-11-46(23)33(57)20(35)8-6-10-38-34(36)37/h18-23,28,47H,5-17,35H2,1-4H3,(H,39,49)(H,40,48)(H,41,55)(H,42,56)(H,43,50)(H,44,54)(H,45,53)(H,51,52)(H4,36,37,38)/t19-,20-,21-,22-,23-,28-/m0/s1
• InChIKey: MVPQRTKFTLRQJY-BDLDONPSSA-N
• XLogP: -5.55
• TPSA: 371.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	-5.55
H-Bond Donors ≤ 5	12
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 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 10175824) is 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

The InChIKey is MVPQRTKFTLRQJY-BDLDONPSSA-N. The full InChI is InChI=1S/C34H60N12O11/c1-5-19(4)28(32(56)42-16-27(51)52)45-29(53)21(12-18(2)3)44-30(54)22(17-47)43-26(50)15-40-24(48)13-39-25(49)14-41-31(55)23-9-7-11-46(23)33(57)20(35)8-6-10-38-34(36)37/h18-23,28,47H,5-17,35H2,1-4H3,(H,39,49)(H,40,48)(H,41,55)(H,42,56)(H,43,50)(H,44,54)(H,45,53)(H,51,52)(H4,36,37,38)/t19-,20-,21-,22-,23-,28-/m0/s1.

What are the key properties of 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid?

2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 812.93 g/mol, XLogP of -5.55, 25 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 10175824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).