N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide

C69H108N20O15S — CID 177460284

About N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide

N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide (PubChem CID 177460284) has the molecular formula C69H108N20O15S and a molecular weight of 1489.81 g/mol. Its IUPAC name is N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide
• PubChem CID: 177460284
• Molecular Formula: C69H108N20O15S
• Molecular Weight: 1489.81 g/mol
• Exact Mass: 1488.80
• IUPAC Name: N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide
• SMILES: NCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NCC(=O)NC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O
• InChI: InChI=1S/C69H108N20O15S/c70-27-4-12-47(59(78)94)82-61(96)49(14-6-29-72)84-63(98)51(16-8-31-74)86-65(100)53(18-10-33-76)88-66(101)54(19-11-34-77)87-64(99)52(17-9-32-75)85-62(97)50(15-7-30-73)83-60(95)48(13-5-28-71)80-39-58(93)89-57(92)20-2-1-3-35-79-68(105)81-40-21-24-44-43(36-40)67(102)104-69(44)45-25-22-41(90)37-55(45)103-56-38-42(91)23-26-46(56)69/h21-26,36-38,47-54,80,90-91H,1-20,27-35,39,70-77H2,(H2,78,94)(H,82,96)(H,83,95)(H,84,98)(H,85,97)(H,86,100)(H,87,99)(H,88,101)(H2,79,81,105)(H,89,92,93)/t47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: LRAZKNZVFFTAEV-MVLCJGSFSA-N
• XLogP: -3.10
• TPSA: 613.20 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 49
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1489.81
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide?

The IUPAC name of N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide (CID 177460284) is N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide.

What is the SMILES notation for N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide?

The canonical SMILES for N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide is NCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NCC(=O)NC(=O)CCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O.

What is the InChIKey of N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide?

The InChIKey is LRAZKNZVFFTAEV-MVLCJGSFSA-N. The full InChI is InChI=1S/C69H108N20O15S/c70-27-4-12-47(59(78)94)82-61(96)49(14-6-29-72)84-63(98)51(16-8-31-74)86-65(100)53(18-10-33-76)88-66(101)54(19-11-34-77)87-64(99)52(17-9-32-75)85-62(97)50(15-7-30-73)83-60(95)48(13-5-28-71)80-39-58(93)89-57(92)20-2-1-3-35-79-68(105)81-40-21-24-44-43(36-40)67(102)104-69(44)45-25-22-41(90)37-55(45)103-56-38-42(91)23-26-46(56)69/h21-26,36-38,47-54,80,90-91H,1-20,27-35,39,70-77H2,(H2,78,94)(H,82,96)(H,83,95)(H,84,98)(H,85,97)(H,86,100)(H,87,99)(H,88,101)(H2,79,81,105)(H,89,92,93)/t47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide?

N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide has a molecular weight of 1489.81 g/mol, XLogP of -3.10, 49 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]acetyl]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanamide is sourced from PubChem (CID 177460284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).