(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

C75H117N19O12 — CID 127029245

IUPAC(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)c1cccnc1
InChIInChI=1S/C75H117N19O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-83-62(96)48-93(70(104)53-34-26-38-82-47-53)49-63(97)92-75(4,5)72(106)91-59(45-52-32-23-20-24-33-52)68(102)89-57(43-50(2)3)66(100)90-58(44-51-30-21-19-22-31-51)67(101)87-55(36-28-41-85-74(80)81)71(105)94-42-29-37-60(94)69(103)86-54(35-27-40-84-73(78)79)65(99)88-56(64(77)98)46-61(76)95/h19-24,26,30-34,38,47,50,54-60H,6-18,25,27-29,35-37,39-46,48-49H2,1-5H3,(H2,76,95)(H2,77,98)(H,83,96)(H,86,103)(H,87,101)(H,88,99)(H,89,102)(H,90,100)(H,91,106)(H,92,97)(H4,78,79,84)(H4,80,81,85)/t54-,55-,56-,57-,58-,59-,60-/m0/s1
InChIKeyWLCCAYLWTHJGKL-NRNPVHEPSA-N
MW1476.88 g/mol
LogP1.92
Rot. Bonds51

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 127029245) has the molecular formula C75H117N19O12 and a molecular weight of 1476.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
PubChem CID127029245
Molecular FormulaC75H117N19O12
Molecular Weight1476.88 g/mol
Exact Mass1475.91
IUPAC Name(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)c1cccnc1
InChIInChI=1S/C75H117N19O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-83-62(96)48-93(70(104)53-34-26-38-82-47-53)49-63(97)92-75(4,5)72(106)91-59(45-52-32-23-20-24-33-52)68(102)89-57(43-50(2)3)66(100)90-58(44-51-30-21-19-22-31-51)67(101)87-55(36-28-41-85-74(80)81)71(105)94-42-29-37-60(94)69(103)86-54(35-27-40-84-73(78)79)65(99)88-56(64(77)98)46-61(76)95/h19-24,26,30-34,38,47,50,54-60H,6-18,25,27-29,35-37,39-46,48-49H2,1-5H3,(H2,76,95)(H2,77,98)(H,83,96)(H,86,103)(H,87,101)(H,88,99)(H,89,102)(H,90,100)(H,91,106)(H,92,97)(H4,78,79,84)(H4,80,81,85)/t54-,55-,56-,57-,58-,59-,60-/m0/s1
InChIKeyWLCCAYLWTHJGKL-NRNPVHEPSA-N
XLogP1.92
TPSA501.29 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.88
LogP ≤ 51.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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'}

Analyze (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 127029245) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is CCCCCCCCCCCCCCCCNC(=O)CN(CC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(=O)c1cccnc1.
What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The InChIKey is WLCCAYLWTHJGKL-NRNPVHEPSA-N. The full InChI is InChI=1S/C75H117N19O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-83-62(96)48-93(70(104)53-34-26-38-82-47-53)49-63(97)92-75(4,5)72(106)91-59(45-52-32-23-20-24-33-52)68(102)89-57(43-50(2)3)66(100)90-58(44-51-30-21-19-22-31-51)67(101)87-55(36-28-41-85-74(80)81)71(105)94-42-29-37-60(94)69(103)86-54(35-27-40-84-73(78)79)65(99)88-56(64(77)98)46-61(76)95/h19-24,26,30-34,38,47,50,54-60H,6-18,25,27-29,35-37,39-46,48-49H2,1-5H3,(H2,76,95)(H2,77,98)(H,83,96)(H,86,103)(H,87,101)(H,88,99)(H,89,102)(H,90,100)(H,91,106)(H,92,97)(H4,78,79,84)(H4,80,81,85)/t54-,55-,56-,57-,58-,59-,60-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 1476.88 g/mol, XLogP of 1.92, 51 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]-(pyridine-3-carbonyl)amino]acetyl]amino]-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 127029245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).