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

C51H75N17O13S — CID 101093417

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

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 101093417) has the molecular formula C51H75N17O13S and a molecular weight of 1166.33 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• PubChem CID: 101093417
• Molecular Formula: C51H75N17O13S
• Molecular Weight: 1166.33 g/mol
• Exact Mass: 1165.55
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CCC(=O)NCCNc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O
• InChI: InChI=1S/C51H75N17O13S/c1-26(62-39(71)18-17-38(70)59-23-22-58-31-14-7-12-30-40(31)42(73)29-11-4-3-10-28(29)41(30)72)43(74)64-32(13-5-6-19-52)46(77)68-36(25-82)48(79)66-34(16-9-21-61-51(56)57)45(76)67-35(24-37(53)69)47(78)65-33(15-8-20-60-50(54)55)44(75)63-27(2)49(80)81/h3-4,7,10-12,14,26-27,32-36,58,82H,5-6,8-9,13,15-25,52H2,1-2H3,(H2,53,69)(H,59,70)(H,62,71)(H,63,75)(H,64,74)(H,65,78)(H,66,79)(H,67,76)(H,68,77)(H,80,81)(H4,54,55,60)(H4,56,57,61)/t26-,27-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: BHPWUBVAGUAZQW-URBJQDJMSA-N
• XLogP: -4.67
• TPSA: 514.18 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.33
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 101093417) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)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)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?

The InChIKey is BHPWUBVAGUAZQW-URBJQDJMSA-N. The full InChI is InChI=1S/C51H75N17O13S/c1-26(62-39(71)18-17-38(70)59-23-22-58-31-14-7-12-30-40(31)42(73)29-11-4-3-10-28(29)41(30)72)43(74)64-32(13-5-6-19-52)46(77)68-36(25-82)48(79)66-34(16-9-21-61-51(56)57)45(76)67-35(24-37(53)69)47(78)65-33(15-8-20-60-50(54)55)44(75)63-27(2)49(80)81/h3-4,7,10-12,14,26-27,32-36,58,82H,5-6,8-9,13,15-25,52H2,1-2H3,(H2,53,69)(H,59,70)(H,62,71)(H,63,75)(H,64,74)(H,65,78)(H,66,79)(H,67,76)(H,68,77)(H,80,81)(H4,54,55,60)(H4,56,57,61)/t26-,27-,32-,33-,34-,35-,36-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 1166.33 g/mol, XLogP of -4.67, 36 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[4-[2-[(9,10-dioxoanthracen-1-yl)amino]ethylamino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 101093417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).