(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C55H94N20O11 — CID 23585880

IUPAC(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C55H94N20O11/c1-30(2)41(66-32(5)76)51(85)74-28-13-21-40(74)50(84)73-27-11-19-38(73)48(82)72-26-10-18-37(72)47(81)70-42(31(3)4)52(86)75-29-12-20-39(75)49(83)71-25-9-17-36(71)46(80)69-35(16-8-24-65-55(61)62)45(79)68-34(15-7-23-64-54(59)60)44(78)67-33(43(56)77)14-6-22-63-53(57)58/h30-31,33-42H,6-29H2,1-5H3,(H2,56,77)(H,66,76)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyRECFOXLRMYMGNL-NUDUWCFGSA-N
MW1211.49 g/mol
LogP-4.66
Rot. Bonds29

About (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 23585880) has the molecular formula C55H94N20O11 and a molecular weight of 1211.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID23585880
Molecular FormulaC55H94N20O11
Molecular Weight1211.49 g/mol
Exact Mass1210.74
IUPAC Name(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)C(C)C
InChIInChI=1S/C55H94N20O11/c1-30(2)41(66-32(5)76)51(85)74-28-13-21-40(74)50(84)73-27-11-19-38(73)48(82)72-26-10-18-37(72)47(81)70-42(31(3)4)52(86)75-29-12-20-39(75)49(83)71-25-9-17-36(71)46(80)69-35(16-8-24-65-55(61)62)45(79)68-34(15-7-23-64-54(59)60)44(78)67-33(43(56)77)14-6-22-63-53(57)58/h30-31,33-42H,6-29H2,1-5H3,(H2,56,77)(H,66,76)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyRECFOXLRMYMGNL-NUDUWCFGSA-N
XLogP-4.66
TPSA483.34 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.49
LogP ≤ 5-4.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 23585880) is (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is RECFOXLRMYMGNL-NUDUWCFGSA-N. The full InChI is InChI=1S/C55H94N20O11/c1-30(2)41(66-32(5)76)51(85)74-28-13-21-40(74)50(84)73-27-11-19-38(73)48(82)72-26-10-18-37(72)47(81)70-42(31(3)4)52(86)75-29-12-20-39(75)49(83)71-25-9-17-36(71)46(80)69-35(16-8-24-65-55(61)62)45(79)68-34(15-7-23-64-54(59)60)44(78)67-33(43(56)77)14-6-22-63-53(57)58/h30-31,33-42H,6-29H2,1-5H3,(H2,56,77)(H,66,76)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H4,57,58,63)(H4,59,60,64)(H4,61,62,65)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1211.49 g/mol, XLogP of -4.66, 29 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23585880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).