(2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C68H103N19O14S — CID 11715139

About (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11715139) has the molecular formula C68H103N19O14S and a molecular weight of 1442.76 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 11715139
• Molecular Formula: C68H103N19O14S
• Molecular Weight: 1442.76 g/mol
• Exact Mass: 1441.77
• IUPAC Name: (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CC23CC4CC(CC(C4)C2)C3)CCCCC1)C(=O)O
• InChI: InChI=1S/C68H103N19O14S/c69-64(70)75-21-7-15-45(79-53(90)35-67-32-40-26-41(33-67)28-42(27-40)34-67)55(92)81-46(16-8-22-76-65(71)72)60(97)86-24-10-18-51(86)61(98)87-37-43(89)30-52(87)59(96)78-36-54(91)80-49(31-44-14-11-25-102-44)56(93)83-50(38-88)57(94)82-48(29-39-12-3-1-4-13-39)58(95)85-68(19-5-2-6-20-68)63(101)84-47(62(99)100)17-9-23-77-66(73)74/h1,3-4,11-14,25,40-43,45-52,88-89H,2,5-10,15-24,26-38H2,(H,78,96)(H,79,90)(H,80,91)(H,81,92)(H,82,94)(H,83,93)(H,84,101)(H,85,95)(H,99,100)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t40?,41?,42?,43-,45-,46+,47+,48-,49+,50+,51+,52+,67?/m1/s1
• InChIKey: ICPHMZPTNSTIJV-XZTPARLPSA-N
• XLogP: -2.83
• TPSA: 544.38 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.76
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11715139) is (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)C1(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cccs2)NC(=O)CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CC23CC4CC(CC(C4)C2)C3)CCCCC1)C(=O)O.

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

The InChIKey is ICPHMZPTNSTIJV-XZTPARLPSA-N. The full InChI is InChI=1S/C68H103N19O14S/c69-64(70)75-21-7-15-45(79-53(90)35-67-32-40-26-41(33-67)28-42(27-40)34-67)55(92)81-46(16-8-22-76-65(71)72)60(97)86-24-10-18-51(86)61(98)87-37-43(89)30-52(87)59(96)78-36-54(91)80-49(31-44-14-11-25-102-44)56(93)83-50(38-88)57(94)82-48(29-39-12-3-1-4-13-39)58(95)85-68(19-5-2-6-20-68)63(101)84-47(62(99)100)17-9-23-77-66(73)74/h1,3-4,11-14,25,40-43,45-52,88-89H,2,5-10,15-24,26-38H2,(H,78,96)(H,79,90)(H,80,91)(H,81,92)(H,82,94)(H,83,93)(H,84,101)(H,85,95)(H,99,100)(H4,69,70,75)(H4,71,72,76)(H4,73,74,77)/t40?,41?,42?,43-,45-,46+,47+,48-,49+,50+,51+,52+,67?/m1/s1.

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

(2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1442.76 g/mol, XLogP of -2.83, 37 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11715139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).