(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid

C53H81N15O12 — CID 11309278

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C53H81N15O12/c1-27(2)23-40(47(74)60-25-42(69)65-41(24-28(3)4)49(76)63-31(7)46(73)67-39(50(77)78)20-14-22-59-52(56)57)68-48(75)38(19-13-21-58-51(54)55)66-45(72)30(6)62-43(70)29(5)61-44(71)32(8)64-53(79)80-26-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-12,15-18,27-32,37-41H,13-14,19-26H2,1-8H3,(H,60,74)(H,61,71)(H,62,70)(H,63,76)(H,64,79)(H,65,69)(H,66,72)(H,67,73)(H,68,75)(H,77,78)(H4,54,55,58)(H4,56,57,59)/t29-,30-,31-,32-,38-,39-,40-,41-/m0/s1
InChIKeyKOBKCBODXOFFSH-PDVAFYFOSA-N
MW1120.32 g/mol
LogP-1.23
Rot. Bonds32

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 11309278) has the molecular formula C53H81N15O12 and a molecular weight of 1120.32 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
PubChem CID11309278
Molecular FormulaC53H81N15O12
Molecular Weight1120.32 g/mol
Exact Mass1119.62
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C53H81N15O12/c1-27(2)23-40(47(74)60-25-42(69)65-41(24-28(3)4)49(76)63-31(7)46(73)67-39(50(77)78)20-14-22-59-52(56)57)68-48(75)38(19-13-21-58-51(54)55)66-45(72)30(6)62-43(70)29(5)61-44(71)32(8)64-53(79)80-26-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-12,15-18,27-32,37-41H,13-14,19-26H2,1-8H3,(H,60,74)(H,61,71)(H,62,70)(H,63,76)(H,64,79)(H,65,69)(H,66,72)(H,67,73)(H,68,75)(H,77,78)(H4,54,55,58)(H4,56,57,59)/t29-,30-,31-,32-,38-,39-,40-,41-/m0/s1
InChIKeyKOBKCBODXOFFSH-PDVAFYFOSA-N
XLogP-1.23
TPSA437.23 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.32
LogP ≤ 5-1.23
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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(4S)-4-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-methoxy-1-oxo-4-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 101493856
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 99936347
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18244632
9H-fluoren-9-ylmethyl N-[1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxooctadecan-2-yl]carbamate
CID 118281250
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10312348
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175736211
(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 11308906
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
CID 102353231
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702985

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid (CID 11309278) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is KOBKCBODXOFFSH-PDVAFYFOSA-N. The full InChI is InChI=1S/C53H81N15O12/c1-27(2)23-40(47(74)60-25-42(69)65-41(24-28(3)4)49(76)63-31(7)46(73)67-39(50(77)78)20-14-22-59-52(56)57)68-48(75)38(19-13-21-58-51(54)55)66-45(72)30(6)62-43(70)29(5)61-44(71)32(8)64-53(79)80-26-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-12,15-18,27-32,37-41H,13-14,19-26H2,1-8H3,(H,60,74)(H,61,71)(H,62,70)(H,63,76)(H,64,79)(H,65,69)(H,66,72)(H,67,73)(H,68,75)(H,77,78)(H4,54,55,58)(H4,56,57,59)/t29-,30-,31-,32-,38-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 1120.32 g/mol, XLogP of -1.23, 32 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 11309278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).