(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C46H71BrN12O8 — CID 10653561

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10653561) has the molecular formula C46H71BrN12O8 and a molecular weight of 1000.05 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 10653561
• Molecular Formula: C46H71BrN12O8
• Molecular Weight: 1000.05 g/mol
• Exact Mass: 998.47
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1Br)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C46H71BrN12O8/c1-5-28(4)39(42(64)57-36(44(66)67)23-27(2)3)58-40(62)35(24-29-16-18-32(60)19-17-29)56-41(63)37-15-10-22-59(37)43(65)34(14-9-21-53-46(50)51)54-26-31(12-8-20-52-45(48)49)55-38(61)25-30-11-6-7-13-33(30)47/h6-7,11,13,16-19,27-28,31,34-37,39,54,60H,5,8-10,12,14-15,20-26H2,1-4H3,(H,55,61)(H,56,63)(H,57,64)(H,58,62)(H,66,67)(H4,48,49,52)(H4,50,51,53)/t28-,31-,34-,35-,36-,37-,39-/m0/s1
• InChIKey: XZBMSVXMAQQMHV-IKRSYLQOSA-N
• XLogP: 1.11
• TPSA: 335.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.05
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 10653561) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1Br)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is XZBMSVXMAQQMHV-IKRSYLQOSA-N. The full InChI is InChI=1S/C46H71BrN12O8/c1-5-28(4)39(42(64)57-36(44(66)67)23-27(2)3)58-40(62)35(24-29-16-18-32(60)19-17-29)56-41(63)37-15-10-22-59(37)43(65)34(14-9-21-53-46(50)51)54-26-31(12-8-20-52-45(48)49)55-38(61)25-30-11-6-7-13-33(30)47/h6-7,11,13,16-19,27-28,31,34-37,39,54,60H,5,8-10,12,14-15,20-26H2,1-4H3,(H,55,61)(H,56,63)(H,57,64)(H,58,62)(H,66,67)(H4,48,49,52)(H4,50,51,53)/t28-,31-,34-,35-,36-,37-,39-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1000.05 g/mol, XLogP of 1.11, 28 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-(2-bromophenyl)acetyl]amino]-5-(diaminomethylideneamino)pentyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10653561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).