(2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide

C42H70N14O9 — CID 121473964

About (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide (PubChem CID 121473964) has the molecular formula C42H70N14O9 and a molecular weight of 915.11 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide
• PubChem CID: 121473964
• Molecular Formula: C42H70N14O9
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.55
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide
• SMILES: CCCCN[C@@H](CCCCN)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)C(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NN[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C42H70N14O9/c1-3-4-20-49-27(14-8-9-19-43)35(59)36(60)28(15-10-21-50-42(47)48)52-40(64)32-16-11-22-56(32)41(65)25(2)51-39(63)31(24-34(45)58)53-38(62)29(17-18-33(44)57)54-55-30(37(46)61)23-26-12-6-5-7-13-26/h5-7,12-13,25,27-32,49,54-55H,3-4,8-11,14-24,43H2,1-2H3,(H2,44,57)(H2,45,58)(H2,46,61)(H,51,63)(H,52,64)(H,53,62)(H4,47,48,50)/t25?,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: JWWNORGBHFWMAF-GGEFNVSQSA-N
• XLogP: -3.77
• TPSA: 397.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide (CID 121473964) is (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide is CCCCN[C@@H](CCCCN)C(=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)C(C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NN[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide?

The InChIKey is JWWNORGBHFWMAF-GGEFNVSQSA-N. The full InChI is InChI=1S/C42H70N14O9/c1-3-4-20-49-27(14-8-9-19-43)35(59)36(60)28(15-10-21-50-42(47)48)52-40(64)32-16-11-22-56(32)41(65)25(2)51-39(63)31(24-34(45)58)53-38(62)29(17-18-33(44)57)54-55-30(37(46)61)23-26-12-6-5-7-13-26/h5-7,12-13,25,27-32,49,54-55H,3-4,8-11,14-24,43H2,1-2H3,(H2,44,57)(H2,45,58)(H2,46,61)(H,51,63)(H,52,64)(H,53,62)(H4,47,48,50)/t25?,27-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide has a molecular weight of 915.11 g/mol, XLogP of -3.77, 33 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[1-[(2S)-2-[[(4S,7S)-11-amino-7-(butylamino)-1-(diaminomethylideneamino)-5,6-dioxoundecan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[2-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hydrazinyl]pentanediamide is sourced from PubChem (CID 121473964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).