(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

C61H93N15O18S3 — CID 10464201

About (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (PubChem CID 10464201) has the molecular formula C61H93N15O18S3 and a molecular weight of 1420.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• PubChem CID: 10464201
• Molecular Formula: C61H93N15O18S3
• Molecular Weight: 1420.70 g/mol
• Exact Mass: 1419.60
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
• InChI: InChI=1S/C61H93N15O18S3/c62-45(79)22-21-37(53(87)74-40(28-46(63)80)56(90)75-42(32-96)59(93)76-24-11-15-43(76)58(92)71-36(14-10-23-67-61(65)66)52(86)68-29-47(64)81)70-54(88)38(26-33-12-6-5-7-13-33)72-55(89)39(27-34-17-19-35(78)20-18-34)73-57(91)41(31-95)69-48(82)16-8-3-1-2-4-9-25-97-60-51(85)50(84)49(83)44(30-77)94-60/h5-7,12-13,17-20,36-44,49-51,60,77-78,83-85,95-96H,1-4,8-11,14-16,21-32H2,(H2,62,79)(H2,63,80)(H2,64,81)(H,68,86)(H,69,82)(H,70,88)(H,71,92)(H,72,89)(H,73,91)(H,74,87)(H,75,90)(H4,65,66,67)/t36-,37-,38-,39-,40-,41-,42-,43-,44+,49+,50-,51+,60-/m0/s1
• InChIKey: QHUZGITWPGTLIA-LECDUBORSA-N
• XLogP: -5.52
• TPSA: 557.16 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.70
LogP ≤ 5	-5.52
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide (CID 10464201) is (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

The InChIKey is QHUZGITWPGTLIA-LECDUBORSA-N. The full InChI is InChI=1S/C61H93N15O18S3/c62-45(79)22-21-37(53(87)74-40(28-46(63)80)56(90)75-42(32-96)59(93)76-24-11-15-43(76)58(92)71-36(14-10-23-67-61(65)66)52(86)68-29-47(64)81)70-54(88)38(26-33-12-6-5-7-13-33)72-55(89)39(27-34-17-19-35(78)20-18-34)73-57(91)41(31-95)69-48(82)16-8-3-1-2-4-9-25-97-60-51(85)50(84)49(83)44(30-77)94-60/h5-7,12-13,17-20,36-44,49-51,60,77-78,83-85,95-96H,1-4,8-11,14-16,21-32H2,(H2,62,79)(H2,63,80)(H2,64,81)(H,68,86)(H,69,82)(H,70,88)(H,71,92)(H,72,89)(H,73,91)(H,74,87)(H,75,90)(H4,65,66,67)/t36-,37-,38-,39-,40-,41-,42-,43-,44+,49+,50-,51+,60-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide?

(2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide has a molecular weight of 1420.70 g/mol, XLogP of -5.52, 43 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-sulfanyl-2-[9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylnonanoylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide is sourced from PubChem (CID 10464201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).