2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C51H77N19O13S2 — CID 101041928

About 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 101041928) has the molecular formula C51H77N19O13S2 and a molecular weight of 1228.43 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 101041928
• Molecular Formula: C51H77N19O13S2
• Molecular Weight: 1228.43 g/mol
• Exact Mass: 1227.54
• IUPAC Name: 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)CN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)CSc2ccccc21)C(=O)O
• InChI: InChI=1S/C51H77N19O13S2/c52-28(9-3-16-59-49(53)54)41(75)65-29(10-4-17-60-50(55)56)45(79)68-19-6-13-35(68)47(81)69-20-15-36(72)40(69)44(78)62-23-38(73)64-31(22-27-8-7-21-84-27)42(76)66-32(25-71)43(77)67-33-26-85-37-14-2-1-12-34(37)70(46(33)80)24-39(74)63-30(48(82)83)11-5-18-61-51(57)58/h1-2,7-8,12,14,21,28-33,35-36,40,71-72H,3-6,9-11,13,15-20,22-26,52H2,(H,62,78)(H,63,74)(H,64,73)(H,65,75)(H,66,76)(H,67,77)(H,82,83)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t28-,29+,30?,31+,32+,33+,35+,36-,40+/m1/s1
• InChIKey: XKZIQIIZHDHESN-VWTJUGQUSA-N
• XLogP: -6.51
• TPSA: 532.51 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.43
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 101041928) is 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)CN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)CSc2ccccc21)C(=O)O.

What is the InChIKey of 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is XKZIQIIZHDHESN-VWTJUGQUSA-N. The full InChI is InChI=1S/C51H77N19O13S2/c52-28(9-3-16-59-49(53)54)41(75)65-29(10-4-17-60-50(55)56)45(79)68-19-6-13-35(68)47(81)69-20-15-36(72)40(69)44(78)62-23-38(73)64-31(22-27-8-7-21-84-27)42(76)66-32(25-71)43(77)67-33-26-85-37-14-2-1-12-34(37)70(46(33)80)24-39(74)63-30(48(82)83)11-5-18-61-51(57)58/h1-2,7-8,12,14,21,28-33,35-36,40,71-72H,3-6,9-11,13,15-20,22-26,52H2,(H,62,78)(H,63,74)(H,64,73)(H,65,75)(H,66,76)(H,67,77)(H,82,83)(H4,53,54,59)(H4,55,56,60)(H4,57,58,61)/t28-,29+,30?,31+,32+,33+,35+,36-,40+/m1/s1.

What are the key properties of 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1228.43 g/mol, XLogP of -6.51, 31 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-3-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 101041928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).