(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C44H89N18O8S+ — CID 78225832

IUPAC(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)N)C(N)=O
InChIInChI=1S/C44H88N18O8S/c1-6-25(4)33(40(69)58-29(17-23-71-5)37(66)56-26(34(45)63)12-7-19-53-42(46)47)61-39(68)32(24(2)3)60-38(67)31-16-11-22-62(31)41(70)30(15-10-21-55-44(50)51)59-36(65)28(14-9-20-54-43(48)49)57-35(64)27-13-8-18-52-27/h24-33,42-44,52-55H,6-23,46-51H2,1-5H3,(H2,45,63)(H,56,66)(H,57,64)(H,58,69)(H,59,65)(H,60,67)(H,61,68)/p+1/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyBOZYYNVEXPXNQR-MBZPSOJASA-O
MW1030.38 g/mol
LogP-6.74
Rot. Bonds35

About (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 78225832) has the molecular formula C44H89N18O8S+ and a molecular weight of 1030.38 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID78225832
Molecular FormulaC44H89N18O8S+
Molecular Weight1030.38 g/mol
Exact Mass1029.68
IUPAC Name(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)N)C(N)=O
InChIInChI=1S/C44H88N18O8S/c1-6-25(4)33(40(69)58-29(17-23-71-5)37(66)56-26(34(45)63)12-7-19-53-42(46)47)61-39(68)32(24(2)3)60-38(67)31-16-11-22-62(31)41(70)30(15-10-21-55-44(50)51)59-36(65)28(14-9-20-54-43(48)49)57-35(64)27-13-8-18-52-27/h24-33,42-44,52-55H,6-23,46-51H2,1-5H3,(H2,45,63)(H,56,66)(H,57,64)(H,58,69)(H,59,65)(H,60,67)(H,61,68)/p+1/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyBOZYYNVEXPXNQR-MBZPSOJASA-O
XLogP-6.74
TPSA446.82 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.38
LogP ≤ 5-6.74
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 78225832) is (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)N)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@@H]1CCC[NH2+]1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)N)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is BOZYYNVEXPXNQR-MBZPSOJASA-O. The full InChI is InChI=1S/C44H88N18O8S/c1-6-25(4)33(40(69)58-29(17-23-71-5)37(66)56-26(34(45)63)12-7-19-53-42(46)47)61-39(68)32(24(2)3)60-38(67)31-16-11-22-62(31)41(70)30(15-10-21-55-44(50)51)59-36(65)28(14-9-20-54-43(48)49)57-35(64)27-13-8-18-52-27/h24-33,42-44,52-55H,6-23,46-51H2,1-5H3,(H2,45,63)(H,56,66)(H,57,64)(H,58,69)(H,59,65)(H,60,67)(H,61,68)/p+1/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1030.38 g/mol, XLogP of -6.74, 35 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylamino)-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(2S)-5-(diaminomethylamino)-2-[[(2S)-5-(diaminomethylamino)-2-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78225832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).