(2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide — IUPAC name, SMILES, InChIKey & properties

Name: (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide

(2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide (PubChem CID 88573021) has the molecular formula C53H101N15O9 and a molecular weight of 1092.49 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide
PubChem CID	88573021
Molecular Formula	C53H101N15O9
Molecular Weight	1092.49 g/mol
Exact Mass	1091.79
IUPAC Name	(2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)CCCNC(N)N)C(C)C)C(C)C
InChI	InChI=1S/C53H101N15O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-28-42(70)66-43(33(2)3)50(76)64-38(26-23-30-60-53(57)58)51(77)68-31-24-27-40(68)48(74)67-44(34(4)5)49(75)63-37(8)46(72)65-39(32-41(54)69)47(73)62-36(7)45(71)61-35(6)25-22-29-59-52(55)56/h33-40,43-44,52,59H,9-32,55-56H2,1-8H3,(H2,54,69)(H,61,71)(H,62,73)(H,63,75)(H,64,76)(H,65,72)(H,66,70)(H,67,74)(H4,57,58,60)/t35-,36+,37+,38+,39+,40+,43+,44+/m1/s1
InChIKey	GOCFNTCZRSCHEP-AODDUFGBSA-N
XLogP	0.72
TPSA	395.57 Å²
H-Bond Donors	13
H-Bond Acceptors	13
Rotatable Bonds	41
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.49
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide (CID 88573021) is (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](C)CCCNC(N)N)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide?

The InChIKey is GOCFNTCZRSCHEP-AODDUFGBSA-N. The full InChI is InChI=1S/C53H101N15O9/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-28-42(70)66-43(33(2)3)50(76)64-38(26-23-30-60-53(57)58)51(77)68-31-24-27-40(68)48(74)67-44(34(4)5)49(75)63-37(8)46(72)65-39(32-41(54)69)47(73)62-36(7)45(71)61-35(6)25-22-29-59-52(55)56/h33-40,43-44,52,59H,9-32,55-56H2,1-8H3,(H2,54,69)(H,61,71)(H,62,73)(H,63,75)(H,64,76)(H,65,72)(H,66,70)(H,67,74)(H4,57,58,60)/t35-,36+,37+,38+,39+,40+,43+,44+/m1/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide?

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2R)-5-(diaminomethylamino)pentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanediamide is sourced from PubChem (CID 88573021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).