(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C45H73N13O9 — CID 5311320

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C45H73N13O9/c1-8-26(4)35(39(62)55-33(41(64)65)22-25(2)3)57-37(60)32(23-27-24-52-29-15-10-9-14-28(27)29)54-38(61)34-18-13-21-58(34)40(63)31(17-12-20-51-43(48)49)53-36(59)30(16-11-19-50-42(46)47)56-44(66)67-45(5,6)7/h9-10,14-15,24-26,30-35,52H,8,11-13,16-23H2,1-7H3,(H,53,59)(H,54,61)(H,55,62)(H,56,66)(H,57,60)(H,64,65)(H4,46,47,50)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyKOHSYJYVCLITLX-OLPQHFNPSA-N
MW940.16 g/mol
LogP0.82
Rot. Bonds25

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 5311320) has the molecular formula C45H73N13O9 and a molecular weight of 940.16 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID5311320
Molecular FormulaC45H73N13O9
Molecular Weight940.16 g/mol
Exact Mass939.57
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C45H73N13O9/c1-8-26(4)35(39(62)55-33(41(64)65)22-25(2)3)57-37(60)32(23-27-24-52-29-15-10-9-14-28(27)29)54-38(61)34-18-13-21-58(34)40(63)31(17-12-20-51-43(48)49)53-36(59)30(16-11-19-50-42(46)47)56-44(66)67-45(5,6)7/h9-10,14-15,24-26,30-35,52H,8,11-13,16-23H2,1-7H3,(H,53,59)(H,54,61)(H,55,62)(H,56,66)(H,57,60)(H,64,65)(H4,46,47,50)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKeyKOHSYJYVCLITLX-OLPQHFNPSA-N
XLogP0.82
TPSA356.93 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.16
LogP ≤ 50.82
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 5311320) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)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)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is KOHSYJYVCLITLX-OLPQHFNPSA-N. The full InChI is InChI=1S/C45H73N13O9/c1-8-26(4)35(39(62)55-33(41(64)65)22-25(2)3)57-37(60)32(23-27-24-52-29-15-10-9-14-28(27)29)54-38(61)34-18-13-21-58(34)40(63)31(17-12-20-51-43(48)49)53-36(59)30(16-11-19-50-42(46)47)56-44(66)67-45(5,6)7/h9-10,14-15,24-26,30-35,52H,8,11-13,16-23H2,1-7H3,(H,53,59)(H,54,61)(H,55,62)(H,56,66)(H,57,60)(H,64,65)(H4,46,47,50)(H4,48,49,51)/t26-,30-,31-,32-,33-,34-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 940.16 g/mol, XLogP of 0.82, 25 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)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 5311320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).