(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C49H85N15O15 — CID 10192019

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 10192019) has the molecular formula C49H85N15O15 and a molecular weight of 1124.31 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 10192019
• Molecular Formula: C49H85N15O15
• Molecular Weight: 1124.31 g/mol
• Exact Mass: 1123.63
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C49H85N15O15/c1-27(2)26-34(43(73)58-30(16-19-38(66)67)42(72)61-33(48(78)79)12-4-6-22-51)62-45(75)36-14-9-25-64(36)47(77)32(17-20-39(68)69)60-44(74)35-13-8-24-63(35)46(76)31(15-18-37(53)65)59-41(71)29(11-3-5-21-50)57-40(70)28(52)10-7-23-56-49(54)55/h27-36H,3-26,50-52H2,1-2H3,(H2,53,65)(H,57,70)(H,58,73)(H,59,71)(H,60,74)(H,61,72)(H,62,75)(H,66,67)(H,68,69)(H,78,79)(H4,54,55,56)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: GYIWZMMMYZQBAS-VXJRNSOOSA-N
• XLogP: -4.36
• TPSA: 512.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.31
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 10192019) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is GYIWZMMMYZQBAS-VXJRNSOOSA-N. The full InChI is InChI=1S/C49H85N15O15/c1-27(2)26-34(43(73)58-30(16-19-38(66)67)42(72)61-33(48(78)79)12-4-6-22-51)62-45(75)36-14-9-25-64(36)47(77)32(17-20-39(68)69)60-44(74)35-13-8-24-63(35)46(76)31(15-18-37(53)65)59-41(71)29(11-3-5-21-50)57-40(70)28(52)10-7-23-56-49(54)55/h27-36H,3-26,50-52H2,1-2H3,(H2,53,65)(H,57,70)(H,58,73)(H,59,71)(H,60,74)(H,61,72)(H,62,75)(H,66,67)(H,68,69)(H,78,79)(H4,54,55,56)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 1124.31 g/mol, XLogP of -4.36, 38 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 10192019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).