(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

C57H110N16O9 — CID 71453792

IUPAC(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
SMILESCC(=O)CCCCCCCCN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIInChI=1S/C57H110N16O9/c1-34(2)30-43(64-27-19-15-13-12-14-16-22-39(11)74)51(78)70-45(32-36(5)6)53(80)72-46(33-37(7)8)54(81)71-44(31-35(3)4)52(79)68-42(25-21-29-66-57(62)63)50(77)73-47(38(9)10)55(82)69-41(23-17-18-26-58)49(76)67-40(48(59)75)24-20-28-65-56(60)61/h34-38,40-47,64H,12-33,58H2,1-11H3,(H2,59,75)(H,67,76)(H,68,79)(H,69,82)(H,70,78)(H,71,81)(H,72,80)(H,73,77)(H4,60,61,65)(H4,62,63,66)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyDYZQGMRMIGDHBE-YFWBWJTRSA-N
MW1163.61 g/mol
LogP1.22
Rot. Bonds46

About (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide (PubChem CID 71453792) has the molecular formula C57H110N16O9 and a molecular weight of 1163.61 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
PubChem CID71453792
Molecular FormulaC57H110N16O9
Molecular Weight1163.61 g/mol
Exact Mass1162.86
IUPAC Name(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
SMILESCC(=O)CCCCCCCCN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
InChIInChI=1S/C57H110N16O9/c1-34(2)30-43(64-27-19-15-13-12-14-16-22-39(11)74)51(78)70-45(32-36(5)6)53(80)72-46(33-37(7)8)54(81)71-44(31-35(3)4)52(79)68-42(25-21-29-66-57(62)63)50(77)73-47(38(9)10)55(82)69-41(23-17-18-26-58)49(76)67-40(48(59)75)24-20-28-65-56(60)61/h34-38,40-47,64H,12-33,58H2,1-11H3,(H2,59,75)(H,67,76)(H,68,79)(H,69,82)(H,70,78)(H,71,81)(H,72,80)(H,73,77)(H4,60,61,65)(H4,62,63,66)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyDYZQGMRMIGDHBE-YFWBWJTRSA-N
XLogP1.22
TPSA430.71 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.61
LogP ≤ 51.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

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)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide (CID 71453792) is (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide is CC(=O)CCCCCCCCN[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.
What is the InChIKey of (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
The InChIKey is DYZQGMRMIGDHBE-YFWBWJTRSA-N. The full InChI is InChI=1S/C57H110N16O9/c1-34(2)30-43(64-27-19-15-13-12-14-16-22-39(11)74)51(78)70-45(32-36(5)6)53(80)72-46(33-37(7)8)54(81)71-44(31-35(3)4)52(79)68-42(25-21-29-66-57(62)63)50(77)73-47(38(9)10)55(82)69-41(23-17-18-26-58)49(76)67-40(48(59)75)24-20-28-65-56(60)61/h34-38,40-47,64H,12-33,58H2,1-11H3,(H2,59,75)(H,67,76)(H,68,79)(H,69,82)(H,70,78)(H,71,81)(H,72,80)(H,73,77)(H4,60,61,65)(H4,62,63,66)/t40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?
(2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide has a molecular weight of 1163.61 g/mol, XLogP of 1.22, 46 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(9-oxodecylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide is sourced from PubChem (CID 71453792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).