(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C53H75N13O10 — CID 170206947

About (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 170206947) has the molecular formula C53H75N13O10 and a molecular weight of 1054.26 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 170206947
• Molecular Formula: C53H75N13O10
• Molecular Weight: 1054.26 g/mol
• Exact Mass: 1053.58
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C53H75N13O10/c1-30(2)44(65-43(68)29-60-47(70)42(62-46(69)37(55)16-10-11-23-54)27-34-28-59-38-17-9-8-15-36(34)38)51(74)66-45(31(3)4)50(73)64-41(26-33-19-21-35(67)22-20-33)49(72)63-40(25-32-13-6-5-7-14-32)48(71)61-39(52(75)76)18-12-24-58-53(56)57/h5-9,13-15,17,19-22,28,30-31,37,39-42,44-45,59,67H,10-12,16,18,23-27,29,54-55H2,1-4H3,(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H,64,73)(H,65,68)(H,66,74)(H,75,76)(H4,56,57,58)/t37-,39-,40-,41-,42-,44-,45?/m1/s1
• InChIKey: TZHKUKRMUNYFMO-QXCXJTTRSA-N
• XLogP: -0.17
• TPSA: 393.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.26
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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 (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 170206947) is (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C(NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is TZHKUKRMUNYFMO-QXCXJTTRSA-N. The full InChI is InChI=1S/C53H75N13O10/c1-30(2)44(65-43(68)29-60-47(70)42(62-46(69)37(55)16-10-11-23-54)27-34-28-59-38-17-9-8-15-36(34)38)51(74)66-45(31(3)4)50(73)64-41(26-33-19-21-35(67)22-20-33)49(72)63-40(25-32-13-6-5-7-14-32)48(71)61-39(52(75)76)18-12-24-58-53(56)57/h5-9,13-15,17,19-22,28,30-31,37,39-42,44-45,59,67H,10-12,16,18,23-27,29,54-55H2,1-4H3,(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H,64,73)(H,65,68)(H,66,74)(H,75,76)(H4,56,57,58)/t37-,39-,40-,41-,42-,44-,45?/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1054.26 g/mol, XLogP of -0.17, 31 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 170206947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).