(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

C47H62FN15O8S — CID 117072558

IUPAC(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O
InChIInChI=1S/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyTZCCKCLHNUSAMQ-DUGSHLAESA-N
MW1016.17 g/mol
LogP-1.72
Rot. Bonds27

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 117072558) has the molecular formula C47H62FN15O8S and a molecular weight of 1016.17 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
PubChem CID117072558
Molecular FormulaC47H62FN15O8S
Molecular Weight1016.17 g/mol
Exact Mass1015.46
IUPAC Name(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
SMILESNC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O
InChIInChI=1S/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/m0/s1
InChIKeyTZCCKCLHNUSAMQ-DUGSHLAESA-N
XLogP-1.72
TPSA396.58 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.17
LogP ≤ 5-1.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 117072558) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is NC(=O)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
The InChIKey is TZCCKCLHNUSAMQ-DUGSHLAESA-N. The full InChI is InChI=1S/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide?
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 1016.17 g/mol, XLogP of -1.72, 27 rotatable bonds, 12 hydrogen bond donors, and 11 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)-3-(4-fluorophenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 117072558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).