(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C46H78N14O10 — CID 127031263

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 127031263) has the molecular formula C46H78N14O10 and a molecular weight of 991.23 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 127031263
• Molecular Formula: C46H78N14O10
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.62
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: [3H]CC([3H])C(=O)NCCCCNC(=O)N/C(N)=N/CCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C46H78N14O10/c1-6-28(5)37(41(66)57-34(43(68)69)25-27(3)4)58-39(64)33(26-29-16-18-30(61)19-17-29)56-40(65)35-15-12-24-60(35)42(67)32(14-11-22-52-44(48)49)55-38(63)31(47)13-10-23-53-45(50)59-46(70)54-21-9-8-20-51-36(62)7-2/h16-19,27-28,31-35,37,61H,6-15,20-26,47H2,1-5H3,(H,51,62)(H,55,63)(H,56,65)(H,57,66)(H,58,64)(H,68,69)(H4,48,49,52)(H4,50,53,54,59,70)/t28-,31-,32-,33-,34-,35-,37-/m0/s1/i2T,7T/t7?,28-,31-,32-,33-,34-,35-,37-
• InChIKey: WNFLQFAPYRIZST-JVWVBCIYSA-N
• XLogP: -0.88
• TPSA: 393.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	13
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 (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 127031263) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is [3H]CC([3H])C(=O)NCCCCNC(=O)N/C(N)=N/CCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.

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

The InChIKey is WNFLQFAPYRIZST-JVWVBCIYSA-N. The full InChI is InChI=1S/C46H78N14O10/c1-6-28(5)37(41(66)57-34(43(68)69)25-27(3)4)58-39(64)33(26-29-16-18-30(61)19-17-29)56-40(65)35-15-12-24-60(35)42(67)32(14-11-22-52-44(48)49)55-38(63)31(47)13-10-23-53-45(50)59-46(70)54-21-9-8-20-51-36(62)7-2/h16-19,27-28,31-35,37,61H,6-15,20-26,47H2,1-5H3,(H,51,62)(H,55,63)(H,56,65)(H,57,66)(H,58,64)(H,68,69)(H4,48,49,52)(H4,50,53,54,59,70)/t28-,31-,32-,33-,34-,35-,37-/m0/s1/i2T,7T/t7?,28-,31-,32-,33-,34-,35-,37-.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 991.23 g/mol, XLogP of -0.88, 31 rotatable bonds, 13 hydrogen bond donors, and 12 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-amino-5-[[amino-[4-(2,3-ditritiopropanoylamino)butylcarbamoylamino]methylidene]amino]pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 127031263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).