2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid

C60H104N20O15S — CID 5172421

About 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 5172421) has the molecular formula C60H104N20O15S and a molecular weight of 1377.68 g/mol. Its IUPAC name is 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 5172421
• Molecular Formula: C60H104N20O15S
• Molecular Weight: 1377.68 g/mol
• Exact Mass: 1376.77
• IUPAC Name: 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(N)CS)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C60H104N20O15S/c1-35(2)50(59(95)71-30-46(82)69-33-49(85)86)79-57(93)42(16-6-10-26-64)76-56(92)43(17-11-27-68-60(66)67)77-54(90)40(14-4-8-24-62)74-53(89)39(13-3-7-23-61)75-55(91)41(15-5-9-25-63)78-58(94)45-18-12-28-80(45)48(84)32-72-52(88)44(29-36-19-21-37(81)22-20-36)73-47(83)31-70-51(87)38(65)34-96/h19-22,35,38-45,50,81,96H,3-18,23-34,61-65H2,1-2H3,(H,69,82)(H,70,87)(H,71,95)(H,72,88)(H,73,83)(H,74,89)(H,75,91)(H,76,92)(H,77,90)(H,78,94)(H,79,93)(H,85,86)(H4,66,67,68)
• InChIKey: RVYGUKZYSYVROS-UHFFFAOYSA-N
• XLogP: -6.65
• TPSA: 592.44 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 48
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.68
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid (CID 5172421) is 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(N)CS)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is RVYGUKZYSYVROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H104N20O15S/c1-35(2)50(59(95)71-30-46(82)69-33-49(85)86)79-57(93)42(16-6-10-26-64)76-56(92)43(17-11-27-68-60(66)67)77-54(90)40(14-4-8-24-62)74-53(89)39(13-3-7-23-61)75-55(91)41(15-5-9-25-63)78-58(94)45-18-12-28-80(45)48(84)32-72-52(88)44(29-36-19-21-37(81)22-20-36)73-47(83)31-70-51(87)38(65)34-96/h19-22,35,38-45,50,81,96H,3-18,23-34,61-65H2,1-2H3,(H,69,82)(H,70,87)(H,71,95)(H,72,88)(H,73,83)(H,74,89)(H,75,91)(H,76,92)(H,77,90)(H,78,94)(H,79,93)(H,85,86)(H4,66,67,68).

What are the key properties of 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 1377.68 g/mol, XLogP of -6.65, 48 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 5172421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).