(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C41H57N11O11 — CID 101093414

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 101093414) has the molecular formula C41H57N11O11 and a molecular weight of 879.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 101093414
• Molecular Formula: C41H57N11O11
• Molecular Weight: 879.97 g/mol
• Exact Mass: 879.42
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O
• InChI: InChI=1S/C41H57N11O11/c1-22(48-32(55)16-15-31(54)46-20-19-45-27-13-7-11-26-33(27)35(57)25-10-4-3-9-24(25)34(26)56)36(58)50-28(12-5-6-17-42)38(60)52-30(21-53)39(61)51-29(14-8-18-47-41(43)44)37(59)49-23(2)40(62)63/h3-4,7,9-11,13,22-23,28-30,45,53H,5-6,8,12,14-21,42H2,1-2H3,(H,46,54)(H,48,55)(H,49,59)(H,50,58)(H,51,61)(H,52,60)(H,62,63)(H4,43,44,47)/t22-,23-,28-,29-,30-/m0/s1
• InChIKey: QDHHGOCXGKXIOA-YMGWWJNLSA-N
• XLogP: -2.51
• TPSA: 368.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.97
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 101093414) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The InChIKey is QDHHGOCXGKXIOA-YMGWWJNLSA-N. The full InChI is InChI=1S/C41H57N11O11/c1-22(48-32(55)16-15-31(54)46-20-19-45-27-13-7-11-26-33(27)35(57)25-10-4-3-9-24(25)34(26)56)36(58)50-28(12-5-6-17-42)38(60)52-30(21-53)39(61)51-29(14-8-18-47-41(43)44)37(59)49-23(2)40(62)63/h3-4,7,9-11,13,22-23,28-30,45,53H,5-6,8,12,14-21,42H2,1-2H3,(H,46,54)(H,48,55)(H,49,59)(H,50,58)(H,51,61)(H,52,60)(H,62,63)(H4,43,44,47)/t22-,23-,28-,29-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 879.97 g/mol, XLogP of -2.51, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 101093414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).