(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C73H98N14O16S2 — CID 177273374

About (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177273374) has the molecular formula C73H98N14O16S2 and a molecular weight of 1491.80 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177273374
• Molecular Formula: C73H98N14O16S2
• Molecular Weight: 1491.80 g/mol
• Exact Mass: 1490.67
• IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C73H98N14O16S2/c1-9-40(6)62-72(102)84-57(63(74)93)36-104-34-43-16-14-17-44(28-43)35-105-37-58(70(100)77-41(7)64(94)80-53(27-39(4)5)69(99)86-62)85-66(96)52(26-38(2)3)81-65(95)51(23-24-60(89)90)79-71(101)59-22-15-25-87(59)73(103)56(30-46-33-76-50-21-13-11-19-48(46)50)83-67(97)54(29-45-32-75-49-20-12-10-18-47(45)49)82-68(98)55(31-61(91)92)78-42(8)88/h10-14,16-21,28,32-33,38-41,51-59,62,75-76H,9,15,22-27,29-31,34-37H2,1-8H3,(H2,74,93)(H,77,100)(H,78,88)(H,79,101)(H,80,94)(H,81,95)(H,82,98)(H,83,97)(H,84,102)(H,85,96)(H,86,99)(H,89,90)(H,91,92)/t40-,41-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1
• InChIKey: ZICKKXKSWFUYGP-ZMQTUEHYSA-N
• XLogP: 2.46
• TPSA: 460.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.80
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 177273374) is (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZICKKXKSWFUYGP-ZMQTUEHYSA-N. The full InChI is InChI=1S/C73H98N14O16S2/c1-9-40(6)62-72(102)84-57(63(74)93)36-104-34-43-16-14-17-44(28-43)35-105-37-58(70(100)77-41(7)64(94)80-53(27-39(4)5)69(99)86-62)85-66(96)52(26-38(2)3)81-65(95)51(23-24-60(89)90)79-71(101)59-22-15-25-87(59)73(103)56(30-46-33-76-50-21-13-11-19-48(46)50)83-67(97)54(29-45-32-75-49-20-12-10-18-47(45)49)82-68(98)55(31-61(91)92)78-42(8)88/h10-14,16-21,28,32-33,38-41,51-59,62,75-76H,9,15,22-27,29-31,34-37H2,1-8H3,(H2,74,93)(H,77,100)(H,78,88)(H,79,101)(H,80,94)(H,81,95)(H,82,98)(H,83,97)(H,84,102)(H,85,96)(H,86,99)(H,89,90)(H,91,92)/t40-,41-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1491.80 g/mol, XLogP of 2.46, 28 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(5R,8S,11S,14S,17R)-8-[(2S)-butan-2-yl]-5-carbamoyl-14-methyl-11-(2-methylpropyl)-7,10,13,16-tetraoxo-3,19-dithia-6,9,12,15-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-17-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177273374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).