N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide

C53H96N14O10 — CID 138690455

IUPACN-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide
SMILESC=C(C(C)C)[C@@H](CN(CC(N)=O)C(=O)CCCN)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](C)NC(=O)CN(C[C@H](C)N)C(C)=O)C(C)=O)C(=C)C(C)C)C(=O)CCCN)C(=C)C(C)C)C(=O)CCCN
InChIInChI=1S/C53H96N14O10/c1-33(2)38(9)43(25-65(28-46(58)70)51(75)17-14-20-54)61-49(73)31-67(53(77)19-16-22-56)27-45(40(11)35(5)6)62-50(74)32-66(52(76)18-15-21-55)26-44(39(10)34(3)4)60-48(72)30-64(42(13)69)24-37(8)59-47(71)29-63(41(12)68)23-36(7)57/h33-37,43-45H,9-11,14-32,54-57H2,1-8,12-13H3,(H2,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t36-,37-,43+,44+,45+/m0/s1
InChIKeyFTTFHXVJSQMWOO-BVMIWVDISA-N
MW1089.44 g/mol
LogP-1.19
Rot. Bonds39

About N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide

N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide (PubChem CID 138690455) has the molecular formula C53H96N14O10 and a molecular weight of 1089.44 g/mol. Its IUPAC name is N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide
PubChem CID138690455
Molecular FormulaC53H96N14O10
Molecular Weight1089.44 g/mol
Exact Mass1088.74
IUPAC NameN-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide
SMILESC=C(C(C)C)[C@@H](CN(CC(N)=O)C(=O)CCCN)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](C)NC(=O)CN(C[C@H](C)N)C(C)=O)C(C)=O)C(=C)C(C)C)C(=O)CCCN)C(=C)C(C)C)C(=O)CCCN
InChIInChI=1S/C53H96N14O10/c1-33(2)38(9)43(25-65(28-46(58)70)51(75)17-14-20-54)61-49(73)31-67(53(77)19-16-22-56)27-45(40(11)35(5)6)62-50(74)32-66(52(76)18-15-21-55)26-44(39(10)34(3)4)60-48(72)30-64(42(13)69)24-37(8)59-47(71)29-63(41(12)68)23-36(7)57/h33-37,43-45H,9-11,14-32,54-57H2,1-8,12-13H3,(H2,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t36-,37-,43+,44+,45+/m0/s1
InChIKeyFTTFHXVJSQMWOO-BVMIWVDISA-N
XLogP-1.19
TPSA365.12 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.44
LogP ≤ 5-1.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide?
The IUPAC name of N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide (CID 138690455) is N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide.
What is the SMILES notation for N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide?
The canonical SMILES for N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide is C=C(C(C)C)[C@@H](CN(CC(N)=O)C(=O)CCCN)NC(=O)CN(C[C@@H](NC(=O)CN(C[C@@H](NC(=O)CN(C[C@H](C)NC(=O)CN(C[C@H](C)N)C(C)=O)C(C)=O)C(=C)C(C)C)C(=O)CCCN)C(=C)C(C)C)C(=O)CCCN.
What is the InChIKey of N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide?
The InChIKey is FTTFHXVJSQMWOO-BVMIWVDISA-N. The full InChI is InChI=1S/C53H96N14O10/c1-33(2)38(9)43(25-65(28-46(58)70)51(75)17-14-20-54)61-49(73)31-67(53(77)19-16-22-56)27-45(40(11)35(5)6)62-50(74)32-66(52(76)18-15-21-55)26-44(39(10)34(3)4)60-48(72)30-64(42(13)69)24-37(8)59-47(71)29-63(41(12)68)23-36(7)57/h33-37,43-45H,9-11,14-32,54-57H2,1-8,12-13H3,(H2,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t36-,37-,43+,44+,45+/m0/s1.
What are the key properties of N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide?
N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide has a molecular weight of 1089.44 g/mol, XLogP of -1.19, 39 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[acetyl-[(2S)-2-[[2-[acetyl-[(2S)-2-aminopropyl]amino]acetyl]amino]propyl]amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-(4-aminobutanoyl)amino]acetyl]amino]-4-methyl-3-methylidenepentyl]-4-amino-N-(2-amino-2-oxoethyl)butanamide is sourced from PubChem (CID 138690455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).